For BMRB entry 25854: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.716 0.436 RESID 23 (E): HA 4.576 4.576 4.410 0.166 RESID 23 (E): CA 55.105 55.105 56.348 -1.243 RESID 23 (E): CB 32.431 32.431 30.302 2.129 RESID 23 (E): H 7.926 7.926 8.708 -0.782 RESID 24 (T): HA 5.298 5.298 5.689 -0.391 RESID 24 (T): CA 62.286 62.286 61.004 1.282 RESID 24 (T): CB 70.759 70.759 70.273 0.486 RESID 25 (V): HA 4.435 4.435 4.719 -0.284 RESID 25 (V): CA 60.621 60.621 59.694 0.927 RESID 25 (V): CB 35.023 35.023 34.784 0.239 RESID 26 (H): HA 5.539 5.539 5.207 0.333 RESID 26 (H): CA 52.142 52.142 53.889 -1.747 RESID 27 (V): HA 4.717 4.717 4.166 0.551 RESID 27 (V): CA 60.635 60.635 62.050 -1.415 RESID 27 (V): CB 35.238 35.238 32.764 2.474 RESID 27 (V): H 9.339 9.339 8.907 0.432 RESID 28 (F): HA 4.911 4.911 4.477 0.434 RESID 28 (F): CA 57.725 57.725 57.713 0.012 RESID 28 (F): CB 38.909 38.909 38.937 -0.028 RESID 29 (I): HA 4.886 4.886 4.680 0.206 RESID 29 (I): CA 57.114 57.114 56.894 0.220 RESID 29 (I): CB 38.915 38.915 39.996 -1.081 RESID 30 (P): HA 4.508 4.508 4.292 0.216 RESID 30 (P): CA 62.909 62.909 62.831 0.078 RESID 30 (P): CB 31.841 31.841 31.817 0.024 RESID 31 (A): HA 3.593 3.593 3.900 -0.307 RESID 31 (A): CA 55.496 55.496 54.710 0.786 RESID 31 (A): CB 18.071 18.071 18.712 -0.641 RESID 32 (Q): HA 4.183 4.183 4.062 0.121 RESID 32 (Q): CA 57.341 57.341 57.637 -0.296 RESID 32 (Q): CB 27.867 27.867 28.199 -0.332 RESID 33 (A): HA 3.958 3.958 4.578 -0.620 RESID 33 (A): CA 51.416 51.416 52.617 -1.200 RESID 33 (A): CB 19.084 19.084 21.114 -2.030 RESID 34 (V): HA 2.886 2.886 3.613 -0.727 RESID 34 (V): CA 67.342 67.342 65.408 1.934 RESID 34 (V): CB 31.522 31.522 31.393 0.129 RESID 35 (G): CA 46.899 46.899 47.250 -0.351 RESID 36 (A): HA 2.993 2.993 4.210 -1.217 RESID 36 (A): CA 53.238 53.238 53.659 -0.421 RESID 36 (A): CB 18.247 18.247 18.685 -0.438 RESID 37 (I): HA 3.451 3.451 3.827 -0.376 RESID 37 (I): CA 60.517 60.517 62.410 -1.893 RESID 37 (I): CB 35.310 35.310 37.076 -1.766 RESID 38 (I): HA 3.889 3.889 3.670 0.219 RESID 38 (I): CA 64.581 64.581 63.961 0.621 RESID 38 (I): CB 38.840 38.840 38.543 0.297 RESID 39 (G): CA 47.152 47.152 44.469 2.683 RESID 40 (K): HA 4.580 4.580 3.842 0.738 RESID 40 (K): CA 58.370 58.370 57.044 1.326 RESID 41 (K): CB 32.800 32.800 31.623 1.177 RESID 44 (H): HA 4.342 4.342 4.461 -0.119 RESID 44 (H): CB 27.233 27.233 29.079 -1.846 RESID 45 (I): HA 3.888 3.888 3.625 0.263 RESID 45 (I): CA 64.638 64.638 63.507 1.131 RESID 45 (I): CB 37.250 37.250 37.632 -0.382 RESID 46 (K): HA 4.136 4.136 4.020 0.116 RESID 46 (K): CA 59.603 59.603 58.148 1.455 RESID 46 (K): CB 32.470 32.470 31.943 0.527 RESID 47 (Q): HA 4.034 4.034 3.958 0.076 RESID 48 (L): HA 4.042 4.042 1.753 2.289 RESID 48 (L): CA 58.085 58.085 57.073 1.012 RESID 48 (L): CB 42.371 42.371 41.680 0.691 RESID 49 (S): HA 4.183 4.183 4.148 0.035 RESID 49 (S): CA 61.932 61.932 61.343 0.589 RESID 50 (R): HA 4.159 4.159 4.134 0.025 RESID 50 (R): CA 58.431 58.431 58.667 -0.236 RESID 50 (R): CB 30.152 30.152 30.434 -0.282 RESID 51 (F): HA 4.322 4.322 4.567 -0.245 RESID 51 (F): CA 59.819 59.819 57.848 1.971 RESID 51 (F): CB 39.525 39.525 37.877 1.648 RESID 52 (A): HA 3.763 3.763 4.465 -0.702 RESID 52 (A): CA 52.378 52.378 52.586 -0.208 RESID 52 (A): CB 19.378 19.378 19.422 -0.044 RESID 52 (A): H 8.465 8.465 7.779 0.686 RESID 53 (S): CB 61.826 61.826 61.158 0.668 RESID 54 (A): HA 4.932 4.932 4.588 0.344 RESID 54 (A): CA 49.133 49.133 50.621 -1.488 RESID 54 (A): CB 23.398 23.398 21.916 1.482 RESID 55 (S): HA 4.766 4.766 4.696 0.070 RESID 55 (S): CB 63.541 63.541 63.200 0.341 RESID 56 (I): HA 4.992 4.992 4.317 0.675 RESID 56 (I): CA 60.191 60.191 60.652 -0.461 RESID 56 (I): CB 40.511 40.511 38.443 2.068 RESID 57 (K): HA 4.754 4.754 4.798 -0.044 RESID 57 (K): CA 54.655 54.655 54.499 0.156 RESID 57 (K): CB 36.326 36.326 36.399 -0.073 RESID 57 (K): H 8.732 8.732 8.248 0.484 RESID 58 (I): HA 4.711 4.711 4.181 0.530 RESID 58 (I): CA 60.597 60.597 58.705 1.892 RESID 58 (I): CB 37.464 37.464 36.978 0.486 RESID 59 (A): HA 4.508 4.508 4.488 0.020 RESID 59 (A): CA 51.688 51.688 49.923 1.765 RESID 59 (A): CB 18.359 18.359 18.525 -0.166 RESID 62 (E): HA 4.039 4.039 4.182 -0.143 RESID 62 (E): CA 58.958 58.958 58.014 0.944 RESID 62 (E): CB 30.430 30.430 30.037 0.393 RESID 63 (T): HA 4.786 4.786 4.827 -0.041 RESID 63 (T): CA 58.498 58.498 58.560 -0.062 RESID 63 (T): CB 69.943 69.943 70.966 -1.023 RESID 64 (P): HA 4.289 4.289 4.441 -0.152 RESID 64 (P): CA 64.733 64.733 64.073 0.660 RESID 64 (P): CB 31.673 31.673 31.753 -0.080 RESID 65 (D): HA 4.640 4.640 4.730 -0.090 RESID 65 (D): CA 52.859 52.859 53.742 -0.883 RESID 65 (D): CB 40.460 40.460 40.813 -0.353 RESID 65 (D): H 7.985 7.985 8.320 -0.335 RESID 66 (S): CB 63.942 63.942 63.908 0.034 RESID 66 (S): H 7.515 7.515 7.780 -0.265 RESID 67 (K): HA 4.343 4.343 4.508 -0.165 RESID 67 (K): CA 57.242 57.242 55.639 1.603 RESID 67 (K): CB 32.803 32.803 32.726 0.077 RESID 68 (V): HA 5.193 5.193 4.234 0.959 RESID 68 (V): CA 58.972 58.972 60.442 -1.470 RESID 68 (V): CB 36.216 36.216 34.127 2.089 RESID 69 (R): HA 4.692 4.692 4.569 0.123 RESID 69 (R): CA 52.273 52.273 54.502 -2.229 RESID 69 (R): CB 32.761 32.761 33.548 -0.787 RESID 70 (M): HA 3.798 3.798 5.148 -1.350 RESID 70 (M): CA 55.444 55.444 53.835 1.609 RESID 70 (M): CB 36.034 36.034 34.087 1.947 RESID 71 (V): HA 4.312 4.312 4.198 0.114 RESID 71 (V): CA 60.897 60.897 62.638 -1.740 RESID 72 (V): HA 4.662 4.662 4.265 0.397 RESID 72 (V): CA 61.766 61.766 61.689 0.077 RESID 72 (V): CB 31.464 31.464 30.794 0.670 RESID 73 (I): HA 4.933 4.933 4.671 0.262 RESID 73 (I): CA 60.790 60.790 59.363 1.427 RESID 73 (I): CB 40.101 40.101 39.820 0.281 RESID 73 (I): H 8.981 8.981 8.536 0.445 RESID 74 (T): HA 5.630 5.630 5.299 0.331 RESID 74 (T): CA 60.813 60.813 61.181 -0.368 RESID 74 (T): CB 70.966 70.966 69.251 1.715 RESID 74 (T): H 9.227 9.227 9.040 0.187 RESID 75 (G): CA 45.032 45.032 44.213 0.819 RESID 76 (P): HA 5.169 5.169 4.885 0.284 RESID 76 (P): CA 62.448 62.448 61.556 0.892 RESID 76 (P): CB 30.567 30.567 30.911 -0.344 RESID 77 (P): HA 3.960 3.960 4.512 -0.552 RESID 77 (P): CA 67.086 67.086 65.562 1.524 RESID 78 (E): HA 4.135 4.135 4.125 0.010 RESID 78 (E): CA 59.899 59.899 59.554 0.345 RESID 78 (E): CB 29.030 29.030 28.904 0.126 RESID 78 (E): H 9.555 9.555 8.901 0.654 RESID 79 (A): HA 4.369 4.369 4.223 0.146 RESID 79 (A): CA 54.273 54.273 54.881 -0.608 RESID 79 (A): CB 20.129 20.129 18.625 1.504 RESID 79 (A): H 7.018 7.018 8.141 -1.123 RESID 80 (Q): HA 3.782 3.782 4.017 -0.235 RESID 80 (Q): CA 58.141 58.141 58.634 -0.493 RESID 81 (F): HA 4.104 4.104 4.160 -0.056 RESID 81 (F): CA 61.409 61.409 62.265 -0.856 RESID 81 (F): CB 39.530 39.530 39.023 0.506 RESID 81 (F): H 8.005 8.005 8.129 -0.124 RESID 82 (K): HA 3.997 3.997 3.937 0.060 RESID 82 (K): CA 60.011 60.011 59.389 0.622 RESID 83 (A): HA 3.937 3.937 4.052 -0.115 RESID 83 (A): CA 55.239 55.239 55.232 0.007 RESID 83 (A): CB 19.027 19.027 18.060 0.967 RESID 85 (G): CA 47.426 47.426 46.411 1.015 RESID 86 (R): HA 4.155 4.155 4.201 -0.046 RESID 86 (R): CA 57.053 57.053 56.721 0.332 RESID 86 (R): CB 30.173 30.173 29.605 0.568 RESID 87 (I): HA 3.484 3.484 3.832 -0.348 RESID 87 (I): CA 65.702 65.702 63.899 1.803 RESID 87 (I): CB 37.382 37.382 37.432 -0.050 RESID 87 (I): H 7.681 7.681 7.894 -0.213 RESID 88 (Y): HA 3.798 3.798 4.208 -0.410 RESID 88 (Y): CA 62.987 62.987 61.496 1.491 RESID 88 (Y): CB 38.104 38.104 37.531 0.573 RESID 88 (Y): H 8.021 8.021 8.753 -0.732 RESID 89 (G): H 8.005 8.005 7.803 0.202 RESID 90 (K): HA 4.177 4.177 4.245 -0.068 RESID 90 (K): CA 57.418 57.418 58.015 -0.597 RESID 90 (K): CB 31.390 31.390 32.035 -0.645 RESID 91 (L): HA 4.138 4.138 4.242 -0.104 RESID 91 (L): CA 57.805 57.805 58.046 -0.241 RESID 91 (L): CB 40.733 40.733 41.194 -0.461 RESID 91 (L): H 7.545 7.545 7.585 -0.040 RESID 92 (K): HA 4.316 4.316 4.430 -0.114 RESID 92 (K): CA 58.765 58.765 59.057 -0.292 RESID 92 (K): CB 32.134 32.134 32.234 -0.100 RESID 93 (E): HA 4.085 4.085 4.159 -0.074 RESID 93 (E): CB 29.938 29.938 29.729 0.209 RESID 94 (E): HA 4.259 4.259 4.225 0.034 RESID 94 (E): CA 55.394 55.394 55.634 -0.240 RESID 94 (E): CB 29.535 29.535 30.048 -0.513 RESID 95 (N): HA 4.508 4.508 4.179 0.329 RESID 95 (N): CA 55.499 55.499 54.230 1.269 RESID 95 (N): CB 37.054 37.054 36.215 0.839 RESID 96 (F): HA 4.157 4.157 4.141 0.016 RESID 96 (F): CA 61.630 61.630 61.046 0.584 RESID 96 (F): CB 38.473 38.473 39.046 -0.573 RESID 97 (F): HA 4.551 4.551 4.488 0.063 RESID 97 (F): CA 57.092 57.092 58.643 -1.551 RESID 97 (F): CB 41.072 41.072 39.220 1.852 RESID 98 (G): CA 44.746 44.746 44.217 0.529 RESID 98 (G): H 8.539 8.539 6.525 2.014 RESID 99 (P): HA 4.378 4.378 4.381 -0.003 RESID 99 (P): CA 64.940 64.940 63.813 1.127 RESID 99 (P): CB 31.991 31.991 32.303 -0.312 RESID 100 (K): HA 4.359 4.359 4.329 0.030 RESID 100 (K): CA 55.906 55.906 56.103 -0.197 RESID 100 (K): CB 31.991 31.991 32.157 -0.166 RESID 100 (K): H 8.622 8.622 7.926 0.696 RESID 101 (E): HA 4.388 4.388 4.345 0.043 RESID 101 (E): CA 55.906 55.906 56.964 -1.058 RESID 101 (E): CB 32.523 32.523 30.477 2.046 RESID 101 (E): H 7.569 7.569 7.935 -0.366 RESID 102 (E): HA 4.296 4.296 4.534 -0.238 RESID 102 (E): CA 55.375 55.375 55.642 -0.267 RESID 102 (E): CB 30.397 30.397 31.059 -0.662 RESID 102 (E): H 8.440 8.440 8.816 -0.376 RESID 103 (V): HA 2.768 2.768 2.980 -0.212 RESID 103 (V): CA 63.346 63.346 63.531 -0.185 RESID 103 (V): CB 31.991 31.991 32.051 -0.060 RESID 103 (V): H 8.552 8.552 8.566 -0.014 RESID 104 (K): HA 4.614 4.614 4.726 -0.112 RESID 104 (K): CA 55.375 55.375 54.571 0.804 RESID 104 (K): CB 35.180 35.180 31.935 3.245 RESID 104 (K): H 6.924 6.924 7.882 -0.958 RESID 105 (L): HA 4.911 4.911 4.704 0.207 RESID 105 (L): CA 52.717 52.717 52.986 -0.269 RESID 105 (L): CB 45.277 45.277 44.938 0.339 RESID 106 (E): HA 4.908 4.908 4.978 -0.070 RESID 106 (E): CA 57.055 57.055 57.170 -0.115 RESID 106 (E): CB 32.070 32.070 30.531 1.539 RESID 106 (E): H 8.982 8.982 8.939 0.043 RESID 107 (T): HA 5.524 5.524 4.800 0.724 RESID 107 (T): CA 61.220 61.220 62.221 -1.001 RESID 107 (T): CB 71.849 71.849 71.128 0.721 RESID 107 (T): H 9.357 9.357 8.946 0.411 RESID 108 (H): HA 6.061 6.061 5.231 0.830 RESID 108 (H): CA 53.249 53.249 54.567 -1.318 RESID 108 (H): CB 35.180 35.180 31.687 3.493 RESID 109 (I): HA 4.640 4.640 4.704 -0.064 RESID 109 (I): CA 59.095 59.095 59.421 -0.326 RESID 109 (I): CB 41.026 41.026 40.741 0.285 RESID 109 (I): H 8.818 8.818 8.062 0.756 RESID 110 (R): HA 5.234 5.234 5.004 0.230 RESID 110 (R): CA 54.843 54.843 54.360 0.483 RESID 110 (R): CB 31.991 31.991 29.668 2.323 RESID 110 (R): H 8.568 8.568 8.782 -0.214 RESID 111 (V): HA 4.874 4.874 4.838 0.036 RESID 111 (V): CA 56.969 56.969 57.868 -0.899 RESID 111 (V): CB 33.585 33.585 33.284 0.301 RESID 111 (V): H 8.935 8.935 8.793 0.142 RESID 112 (P): HA 4.499 4.499 4.566 -0.067 RESID 112 (P): CA 63.346 63.346 63.346 -0.000 RESID 112 (P): CB 31.991 31.991 31.685 0.306 RESID 113 (A): HA 3.910 3.910 3.957 -0.047 RESID 113 (A): CA 55.906 55.906 55.689 0.217 RESID 113 (A): CB 18.174 18.174 18.689 -0.516 RESID 113 (A): H 9.220 9.220 8.560 0.660 RESID 114 (S): HA 4.210 4.210 4.263 -0.053 RESID 114 (S): CA 60.157 60.157 59.642 0.515 RESID 115 (A): HA 4.485 4.485 4.007 0.478 RESID 115 (A): CA 52.186 52.186 54.600 -2.414 RESID 115 (A): CB 20.299 20.299 18.328 1.971 RESID 115 (A): H 7.752 7.752 7.395 0.357 RESID 116 (A): HA 3.587 3.587 4.084 -0.497 RESID 116 (A): CA 55.375 55.375 54.866 0.509 RESID 116 (A): CB 18.174 18.174 18.224 -0.050 RESID 116 (A): H 7.429 7.429 7.991 -0.562 RESID 117 (G): CA 46.340 46.340 45.990 0.350 RESID 118 (R): HA 4.177 4.177 4.297 -0.120 RESID 118 (R): CB 30.397 30.397 30.915 -0.518 RESID 119 (V): HA 3.652 3.652 3.766 -0.114 RESID 119 (V): CA 64.940 64.940 64.846 0.094 RESID 119 (V): CB 31.991 31.991 31.923 0.068 RESID 120 (I): HA 3.827 3.827 3.878 -0.051 RESID 120 (I): CB 39.431 39.431 37.687 1.744 RESID 121 (G): CA 43.062 43.062 44.269 -1.207 RESID 121 (G): H 7.924 7.924 7.273 0.651 RESID 125 (K): HA 4.147 4.147 4.221 -0.074 RESID 127 (V): HA 3.919 3.919 3.760 0.159 RESID 128 (N): HA 4.488 4.488 4.449 0.039 RESID 128 (N): CA 55.375 55.375 56.361 -0.986 RESID 128 (N): CB 38.368 38.368 38.499 -0.131 RESID 128 (N): H 8.050 8.050 7.718 0.332 RESID 129 (E): H 8.138 8.138 7.563 0.575 RESID 130 (L): HA 4.060 4.060 3.961 0.099 RESID 130 (L): CB 42.088 42.088 41.971 0.117 RESID 131 (Q): HA 4.294 4.294 4.041 0.253 RESID 131 (Q): CA 59.095 59.095 58.825 0.270 RESID 131 (Q): CB 29.281 29.281 28.363 0.918 RESID 133 (L): HA 4.271 4.271 4.391 -0.120 RESID 133 (L): CB 43.151 43.151 42.175 0.976 RESID 134 (T): HA 4.324 4.324 4.169 0.155 RESID 134 (T): CA 61.752 61.752 63.998 -2.247 RESID 134 (T): CB 70.047 70.047 70.101 -0.054 RESID 135 (A): HA 4.107 4.107 3.872 0.235 RESID 135 (A): CA 53.780 53.780 53.197 0.583 RESID 135 (A): CB 18.174 18.174 16.863 1.311 RESID 135 (A): H 8.013 8.013 7.800 0.213 RESID 136 (A): HA 4.539 4.539 4.576 -0.037 RESID 136 (A): CA 51.123 51.123 50.477 0.646 RESID 136 (A): CB 19.768 19.768 21.578 -1.810 RESID 136 (A): H 8.011 8.011 7.222 0.789 RESID 137 (E): HA 4.431 4.431 4.500 -0.069 RESID 137 (E): CB 36.243 36.243 30.588 5.654 RESID 137 (E): H 8.439 8.439 8.722 -0.283 RESID 138 (V): HA 4.882 4.882 4.531 0.351 RESID 138 (V): CA 61.220 61.220 61.307 -0.087 RESID 138 (V): CB 33.585 33.585 32.583 1.002 RESID 138 (V): H 8.280 8.280 8.473 -0.194 RESID 139 (V): HA 4.221 4.221 4.402 -0.181 RESID 139 (V): CA 60.689 60.689 60.337 0.352 RESID 139 (V): CB 36.243 36.243 34.163 2.080 RESID 139 (V): H 9.055 9.055 8.437 0.618 RESID 140 (V): HA 4.622 4.622 4.349 0.273 RESID 140 (V): CA 58.563 58.563 59.194 -0.631 RESID 140 (V): CB 31.991 31.991 32.079 -0.088 RESID 141 (P): HA 4.229 4.229 4.620 -0.391 RESID 141 (P): CA 63.346 63.346 62.234 1.112 RESID 141 (P): CB 31.460 31.460 32.941 -1.481 RESID 142 (R): HA 4.234 4.234 4.402 -0.168 RESID 142 (R): CA 56.437 56.437 56.027 0.410 RESID 142 (R): CB 30.928 30.928 30.533 0.395 RESID 142 (R): H 8.499 8.499 8.499 -0.000 RESID 143 (D): HA 4.410 4.410 4.685 -0.275 RESID 143 (D): CA 54.312 54.312 54.770 -0.458 RESID 143 (D): CB 39.431 39.431 41.443 -2.012 RESID 143 (D): H 8.691 8.691 7.881 0.810 RESID 144 (Q): HA 4.365 4.365 4.060 0.305 RESID 144 (Q): CA 55.056 55.056 57.822 -2.766 RESID 144 (Q): CB 31.069 31.069 28.092 2.977 RESID 144 (Q): H 7.898 7.898 8.581 -0.683 RESID 145 (T): HA 4.619 4.619 4.771 -0.152 RESID 145 (T): CA 59.626 59.626 59.313 0.313 RESID 145 (T): CB 70.255 70.255 71.388 -1.133 RESID 145 (T): H 8.695 8.695 7.886 0.809 RESID 146 (P): HA 4.340 4.340 4.479 -0.139 RESID 146 (P): CA 62.815 62.815 62.549 0.266 RESID 147 (D): HA 4.549 4.549 4.332 0.217 RESID 147 (D): CA 52.717 52.717 55.952 -3.235 RESID 147 (D): CB 41.026 41.026 40.296 0.730 RESID 147 (D): H 8.506 8.506 8.695 -0.189 RESID 148 (E): HA 4.170 4.170 4.095 0.075 RESID 148 (E): CA 58.563 58.563 58.592 -0.029 RESID 148 (E): CB 28.271 28.271 29.560 -1.289 RESID 148 (E): H 9.159 9.159 8.312 0.847 RESID 149 (N): HA 4.936 4.936 4.761 0.175 RESID 149 (N): CA 52.717 52.717 52.474 0.242 RESID 149 (N): CB 39.431 39.431 38.817 0.614 RESID 149 (N): H 8.364 8.364 7.697 0.667 RESID 150 (E): HA 3.771 3.771 3.924 -0.153 RESID 150 (E): CA 57.500 57.500 57.864 -0.363 RESID 150 (E): CB 27.850 27.850 27.463 0.387 RESID 150 (E): H 8.542 8.542 7.911 0.631 RESID 151 (Q): HA 5.021 5.021 5.145 -0.124 RESID 151 (Q): CA 54.843 54.843 54.960 -0.117 RESID 151 (Q): CB 31.069 31.069 32.602 -1.534 RESID 151 (Q): H 8.441 8.441 7.666 0.775 RESID 152 (V): HA 4.582 4.582 5.024 -0.442 RESID 152 (V): CA 58.563 58.563 58.038 0.525 RESID 152 (V): CB 34.117 34.117 35.456 -1.339 RESID 152 (V): H 8.999 8.999 9.258 -0.259 RESID 153 (I): HA 4.628 4.628 5.113 -0.485 RESID 153 (I): CA 61.220 61.220 59.515 1.705 RESID 153 (I): CB 40.494 40.494 41.064 -0.570 RESID 153 (I): H 8.972 8.972 8.062 0.910 RESID 154 (V): HA 4.234 4.234 4.305 -0.071 RESID 154 (V): CA 61.752 61.752 59.705 2.047 RESID 154 (V): CB 33.585 33.585 35.783 -2.199 RESID 154 (V): H 8.557 8.557 8.377 0.180 RESID 155 (K): HA 5.154 5.154 4.580 0.574 RESID 155 (K): CA 54.843 54.843 54.556 0.287 RESID 155 (K): CB 34.648 34.648 32.989 1.659 RESID 155 (K): H 8.951 8.951 7.880 1.071 RESID 156 (I): HA 5.035 5.035 5.083 -0.048 RESID 156 (I): CA 60.157 60.157 60.226 -0.069 RESID 156 (I): CB 41.557 41.557 39.576 1.981 RESID 156 (I): H 9.538 9.538 8.678 0.860 RESID 157 (I): HA 5.101 5.101 4.511 0.590 RESID 157 (I): CA 60.689 60.689 59.630 1.059 RESID 157 (I): CB 40.494 40.494 40.690 -0.196 RESID 157 (I): H 9.468 9.468 8.574 0.894 RESID 158 (G): CA 45.809 45.809 44.954 0.855 RESID 158 (G): H 8.236 8.236 8.255 -0.019 RESID 159 (H): HA 5.545 5.545 5.234 0.311 RESID 159 (H): CA 55.375 55.375 54.559 0.816 RESID 159 (H): CB 31.460 31.460 31.312 0.148 RESID 159 (H): H 7.986 7.986 8.085 -0.099 RESID 160 (F): HA 3.186 3.186 3.472 -0.286 RESID 160 (F): CA 62.283 62.283 61.308 0.975 RESID 160 (F): CB 38.368 38.368 37.465 0.903 RESID 161 (Y): HA 3.440 3.440 4.016 -0.576 RESID 161 (Y): CA 62.283 62.283 61.453 0.830 RESID 161 (Y): CB 37.837 37.837 36.772 1.065 RESID 162 (A): HA 4.052 4.052 4.206 -0.154 RESID 162 (A): CA 54.843 54.843 54.266 0.577 RESID 162 (A): CB 18.705 18.705 18.308 0.397 RESID 162 (A): H 7.458 7.458 8.224 -0.766 RESID 163 (S): HA 3.832 3.832 3.952 -0.120 RESID 163 (S): CA 60.050 60.050 62.285 -2.236 RESID 163 (S): CB 63.346 63.346 63.115 0.231 RESID 163 (S): H 8.403 8.403 8.477 -0.074 RESID 164 (Q): HA 3.610 3.610 4.262 -0.652 RESID 164 (Q): CA 58.563 58.563 58.790 -0.227 RESID 164 (Q): CB 6.594 6.594 28.827 -22.233 RESID 165 (M): HA 4.048 4.048 4.224 -0.176 RESID 165 (M): CA 58.563 58.563 58.251 0.312 RESID 165 (M): CB 31.991 31.991 32.794 -0.803 RESID 166 (A): HA 3.918 3.918 3.945 -0.027 RESID 166 (A): CB 18.076 18.076 18.316 -0.240 RESID 166 (A): H 8.208 8.208 8.487 -0.279 RESID 167 (Q): HA 3.628 3.628 3.905 -0.277 RESID 167 (Q): CA 60.157 60.157 59.701 0.456 RESID 167 (Q): H 8.393 8.393 8.586 -0.193 RESID 168 (R): HA 3.890 3.890 4.098 -0.208 RESID 168 (R): CA 53.036 53.036 59.106 -6.071 RESID 168 (R): CB 29.865 29.865 29.962 -0.097 RESID 168 (R): H 8.220 8.220 7.708 0.512 RESID 169 (K): HA 4.133 4.133 4.175 -0.042 RESID 169 (K): CA 58.563 58.563 58.483 0.080 RESID 169 (K): CB 31.991 31.991 32.169 -0.178 RESID 169 (K): H 8.042 8.042 7.238 0.804 RESID 170 (I): HA 3.530 3.530 3.718 -0.188 RESID 170 (I): CA 65.472 65.472 65.359 0.113 RESID 170 (I): CB 36.774 36.774 37.836 -1.062 RESID 170 (I): H 8.190 8.190 8.383 -0.193 RESID 171 (R): HA 3.867 3.867 4.032 -0.165 RESID 171 (R): CA 60.051 60.051 58.625 1.426 RESID 171 (R): CB 29.334 29.334 29.476 -0.142 RESID 171 (R): H 7.984 7.984 8.458 -0.474 RESID 172 (D): HA 4.429 4.429 4.548 -0.119 RESID 172 (D): CA 57.500 57.500 56.913 0.586 RESID 172 (D): CB 40.494 40.494 41.079 -0.585 RESID 172 (D): H 7.993 7.993 7.658 0.335 RESID 173 (I): HA 3.650 3.650 3.856 -0.206 RESID 173 (I): CA 65.472 65.472 64.323 1.149 RESID 173 (I): CB 38.368 38.368 37.719 0.648 RESID 174 (L): HA 3.895 3.895 3.868 0.027 RESID 174 (L): CA 57.500 57.500 58.046 -0.546 RESID 174 (L): CB 41.026 41.026 40.539 0.487 RESID 174 (L): H 8.270 8.270 7.800 0.470 RESID 175 (A): HA 4.144 4.144 3.974 0.170 RESID 175 (A): CA 54.056 54.056 54.869 -0.813 RESID 175 (A): CB 18.705 18.705 18.166 0.539 RESID 175 (A): H 7.960 7.960 7.777 0.183 RESID 176 (Q): HA 4.093 4.093 4.109 -0.016 RESID 176 (Q): CA 58.054 58.054 58.281 -0.227 RESID 176 (Q): CB 29.070 29.070 28.827 0.243 RESID 176 (Q): H 7.696 7.696 7.451 0.245 RESID 177 (V): HA 3.825 3.825 3.838 -0.013 RESID 177 (V): CA 64.051 64.051 65.671 -1.620 RESID 177 (V): CB 32.068 32.068 31.659 0.409 RESID 177 (V): H 7.850 7.850 8.368 -0.518 RESID 179 (Q): H 7.862 7.862 7.942 -0.080 N HA C CA CB H RESID 23 (E): ----- 0.166 ----- -1.243 2.129 -0.782 RESID 24 (T): ----- -0.391 ----- 1.282 0.486 ----- RESID 25 (V): ----- -0.284 ----- 0.927 0.239 ----- RESID 26 (H): ----- 0.333 ----- -1.747 ----- ----- RESID 27 (V): ----- 0.551 ----- -1.415 2.474 0.432 RESID 28 (F): ----- 0.434 ----- 0.012 -0.028 ----- RESID 29 (I): ----- 0.206 ----- 0.220 -1.081 ----- RESID 30 (P): ----- 0.216 ----- 0.078 0.024 ----- RESID 31 (A): ----- -0.307 ----- 0.786 -0.641 ----- RESID 32 (Q): ----- 0.121 ----- -0.296 -0.332 ----- RESID 33 (A): ----- -0.620 ----- -1.200 -2.030 ----- RESID 34 (V): ----- -0.727 ----- 1.934 0.129 ----- RESID 35 (G): ----- ----- ----- -0.351 ----- ----- RESID 36 (A): ----- -1.217 ----- -0.421 -0.438 ----- RESID 37 (I): ----- -0.376 ----- -1.893 -1.766 ----- RESID 38 (I): ----- 0.219 ----- 0.621 0.297 ----- RESID 39 (G): ----- ----- ----- 2.683 ----- ----- RESID 40 (K): ----- 0.738 ----- 1.326 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.177 ----- RESID 44 (H): ----- -0.119 ----- ----- -1.846 ----- RESID 45 (I): ----- 0.263 ----- 1.131 -0.382 ----- RESID 46 (K): ----- 0.116 ----- 1.455 0.527 ----- RESID 47 (Q): ----- 0.076 ----- ----- ----- ----- RESID 48 (L): ----- 2.289 ----- 1.012 0.691 ----- RESID 49 (S): ----- 0.035 ----- 0.589 ----- ----- RESID 50 (R): ----- 0.025 ----- -0.236 -0.282 ----- RESID 51 (F): ----- -0.245 ----- 1.971 1.648 ----- RESID 52 (A): ----- -0.702 ----- -0.208 -0.044 0.686 RESID 53 (S): ----- ----- ----- ----- 0.668 ----- RESID 54 (A): ----- 0.344 ----- -1.488 1.482 ----- RESID 55 (S): ----- 0.070 ----- ----- 0.341 ----- RESID 56 (I): ----- 0.675 ----- -0.461 2.068 ----- RESID 57 (K): ----- -0.044 ----- 0.156 -0.073 0.484 RESID 58 (I): ----- 0.530 ----- 1.892 0.486 ----- RESID 59 (A): ----- 0.020 ----- 1.765 -0.166 ----- RESID 62 (E): ----- -0.143 ----- 0.944 0.393 ----- RESID 63 (T): ----- -0.041 ----- -0.062 -1.023 ----- RESID 64 (P): ----- -0.152 ----- 0.660 -0.080 ----- RESID 65 (D): ----- -0.090 ----- -0.883 -0.353 -0.335 RESID 66 (S): ----- ----- ----- ----- 0.034 -0.265 RESID 67 (K): ----- -0.165 ----- 1.603 0.077 ----- RESID 68 (V): ----- 0.959 ----- -1.470 2.089 ----- RESID 69 (R): ----- 0.123 ----- -2.229 -0.787 ----- RESID 70 (M): ----- -1.350 ----- 1.609 1.947 ----- RESID 71 (V): ----- 0.114 ----- -1.740 ----- ----- RESID 72 (V): ----- 0.397 ----- 0.077 0.670 ----- RESID 73 (I): ----- 0.262 ----- 1.427 0.281 0.445 RESID 74 (T): ----- 0.331 ----- -0.368 1.715 0.187 RESID 75 (G): ----- ----- ----- 0.819 ----- ----- RESID 76 (P): ----- 0.284 ----- 0.892 -0.344 ----- RESID 77 (P): ----- -0.552 ----- 1.524 ----- ----- RESID 78 (E): ----- 0.010 ----- 0.345 0.126 0.654 RESID 79 (A): ----- 0.146 ----- -0.608 1.504 -1.123 RESID 80 (Q): ----- -0.235 ----- -0.493 ----- ----- RESID 81 (F): ----- -0.056 ----- -0.856 0.506 -0.124 RESID 82 (K): ----- 0.060 ----- 0.622 ----- ----- RESID 83 (A): ----- -0.115 ----- 0.007 0.967 ----- RESID 85 (G): ----- ----- ----- 1.015 ----- ----- RESID 86 (R): ----- -0.046 ----- 0.332 0.568 ----- RESID 87 (I): ----- -0.348 ----- 1.803 -0.050 -0.213 RESID 88 (Y): ----- -0.410 ----- 1.491 0.573 -0.732 RESID 89 (G): ----- ----- ----- ----- ----- 0.202 RESID 90 (K): ----- -0.068 ----- -0.597 -0.645 ----- RESID 91 (L): ----- -0.104 ----- -0.241 -0.461 -0.040 RESID 92 (K): ----- -0.114 ----- -0.292 -0.100 ----- RESID 93 (E): ----- -0.074 ----- ----- 0.209 ----- RESID 94 (E): ----- 0.034 ----- -0.240 -0.513 ----- RESID 95 (N): ----- 0.329 ----- 1.269 0.839 ----- RESID 96 (F): ----- 0.016 ----- 0.584 -0.573 ----- RESID 97 (F): ----- 0.063 ----- -1.551 1.852 ----- RESID 98 (G): ----- ----- ----- 0.529 ----- 2.014 RESID 99 (P): ----- -0.003 ----- 1.127 -0.312 ----- RESID 100 (K): ----- 0.030 ----- -0.197 -0.166 0.696 RESID 101 (E): ----- 0.043 ----- -1.058 2.046 -0.366 RESID 102 (E): ----- -0.238 ----- -0.267 -0.662 -0.376 RESID 103 (V): ----- -0.212 ----- -0.185 -0.060 -0.014 RESID 104 (K): ----- -0.112 ----- 0.804 3.245 -0.958 RESID 105 (L): ----- 0.207 ----- -0.269 0.339 ----- RESID 106 (E): ----- -0.070 ----- -0.115 1.539 0.043 RESID 107 (T): ----- 0.724 ----- -1.001 0.721 0.411 RESID 108 (H): ----- 0.830 ----- -1.318 3.493 ----- RESID 109 (I): ----- -0.064 ----- -0.326 0.285 0.756 RESID 110 (R): ----- 0.230 ----- 0.483 2.323 -0.214 RESID 111 (V): ----- 0.036 ----- -0.899 0.301 0.142 RESID 112 (P): ----- -0.067 ----- -0.000 0.306 ----- RESID 113 (A): ----- -0.047 ----- 0.217 -0.516 0.660 RESID 114 (S): ----- -0.053 ----- 0.515 ----- ----- RESID 115 (A): ----- 0.478 ----- -2.414 1.971 0.357 RESID 116 (A): ----- -0.497 ----- 0.509 -0.050 -0.562 RESID 117 (G): ----- ----- ----- 0.350 ----- ----- RESID 118 (R): ----- -0.120 ----- ----- -0.518 ----- RESID 119 (V): ----- -0.114 ----- 0.094 0.068 ----- RESID 120 (I): ----- -0.051 ----- ----- 1.744 ----- RESID 121 (G): ----- ----- ----- -1.207 ----- 0.651 RESID 125 (K): ----- -0.074 ----- ----- ----- ----- RESID 127 (V): ----- 0.159 ----- ----- ----- ----- RESID 128 (N): ----- 0.039 ----- -0.986 -0.131 0.332 RESID 129 (E): ----- ----- ----- ----- ----- 0.575 RESID 130 (L): ----- 0.099 ----- ----- 0.117 ----- RESID 131 (Q): ----- 0.253 ----- 0.270 0.918 ----- RESID 133 (L): ----- -0.120 ----- ----- 0.976 ----- RESID 134 (T): ----- 0.155 ----- -2.247 -0.054 ----- RESID 135 (A): ----- 0.235 ----- 0.583 1.311 0.213 RESID 136 (A): ----- -0.037 ----- 0.646 -1.810 0.789 RESID 137 (E): ----- -0.069 ----- ----- 5.654 -0.283 RESID 138 (V): ----- 0.351 ----- -0.087 1.002 -0.194 RESID 139 (V): ----- -0.181 ----- 0.352 2.080 0.618 RESID 140 (V): ----- 0.273 ----- -0.631 -0.088 ----- RESID 141 (P): ----- -0.391 ----- 1.112 -1.481 ----- RESID 142 (R): ----- -0.168 ----- 0.410 0.395 -0.000 RESID 143 (D): ----- -0.275 ----- -0.458 -2.012 0.810 RESID 144 (Q): ----- 0.305 ----- -2.766 2.977 -0.683 RESID 145 (T): ----- -0.152 ----- 0.313 -1.133 0.809 RESID 146 (P): ----- -0.139 ----- 0.266 ----- ----- RESID 147 (D): ----- 0.217 ----- -3.235 0.730 -0.189 RESID 148 (E): ----- 0.075 ----- -0.029 -1.289 0.847 RESID 149 (N): ----- 0.175 ----- 0.242 0.614 0.667 RESID 150 (E): ----- -0.153 ----- -0.363 0.387 0.631 RESID 151 (Q): ----- -0.124 ----- -0.117 -1.534 0.775 RESID 152 (V): ----- -0.442 ----- 0.525 -1.339 -0.259 RESID 153 (I): ----- -0.485 ----- 1.705 -0.570 0.910 RESID 154 (V): ----- -0.071 ----- 2.047 -2.199 0.180 RESID 155 (K): ----- 0.574 ----- 0.287 1.659 1.071 RESID 156 (I): ----- -0.048 ----- -0.069 1.981 0.860 RESID 157 (I): ----- 0.590 ----- 1.059 -0.196 0.894 RESID 158 (G): ----- ----- ----- 0.855 ----- -0.019 RESID 159 (H): ----- 0.311 ----- 0.816 0.148 -0.099 RESID 160 (F): ----- -0.286 ----- 0.975 0.903 ----- RESID 161 (Y): ----- -0.576 ----- 0.830 1.065 ----- RESID 162 (A): ----- -0.154 ----- 0.577 0.397 -0.766 RESID 163 (S): ----- -0.120 ----- -2.236 0.231 -0.074 RESID 164 (Q): ----- -0.652 ----- -0.227 -22.233 ----- RESID 165 (M): ----- -0.176 ----- 0.312 -0.803 ----- RESID 166 (A): ----- -0.027 ----- ----- -0.240 -0.279 RESID 167 (Q): ----- -0.277 ----- 0.456 ----- -0.193 RESID 168 (R): ----- -0.208 ----- -6.071 -0.097 0.512 RESID 169 (K): ----- -0.042 ----- 0.080 -0.178 0.804 RESID 170 (I): ----- -0.188 ----- 0.113 -1.062 -0.193 RESID 171 (R): ----- -0.165 ----- 1.426 -0.142 -0.474 RESID 172 (D): ----- -0.119 ----- 0.586 -0.585 0.335 RESID 173 (I): ----- -0.206 ----- 1.149 0.648 ----- RESID 174 (L): ----- 0.027 ----- -0.546 0.487 0.470 RESID 175 (A): ----- 0.170 ----- -0.813 0.539 0.183 RESID 176 (Q): ----- -0.016 ----- -0.227 0.243 0.245 RESID 177 (V): ----- -0.013 ----- -1.620 0.409 -0.518 RESID 179 (Q): ----- ----- ----- ----- ----- -0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 152 Average Difference: -0.022 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 128 Average Difference: -0.038 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 2.365 ppm Count: 122 Average Difference: -0.147 +/- 2.370 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 69 Average Difference: -0.179 +/- 0.567 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.703 0.449 RESID 23 (E): HA 4.576 4.576 4.392 0.184 RESID 23 (E): CA 55.105 55.105 55.915 -0.810 RESID 23 (E): CB 32.431 32.431 30.145 2.286 RESID 23 (E): H 7.926 7.926 8.739 -0.813 RESID 24 (T): HA 5.298 5.298 5.560 -0.262 RESID 24 (T): CA 62.286 62.286 60.499 1.786 RESID 24 (T): CB 70.759 70.759 70.142 0.617 RESID 25 (V): HA 4.435 4.435 4.808 -0.373 RESID 25 (V): CA 60.621 60.621 59.372 1.249 RESID 25 (V): CB 35.023 35.023 34.877 0.146 RESID 26 (H): HA 5.539 5.539 5.515 0.024 RESID 26 (H): CA 52.142 52.142 54.057 -1.915 RESID 27 (V): HA 4.717 4.717 4.177 0.540 RESID 27 (V): CA 60.635 60.635 62.307 -1.672 RESID 27 (V): CB 35.238 35.238 32.597 2.641 RESID 27 (V): H 9.339 9.339 9.032 0.307 RESID 28 (F): HA 4.911 4.911 4.643 0.268 RESID 28 (F): CA 57.725 57.725 57.232 0.493 RESID 28 (F): CB 38.909 38.909 39.380 -0.471 RESID 29 (I): HA 4.886 4.886 4.697 0.189 RESID 29 (I): CA 57.114 57.114 56.962 0.152 RESID 29 (I): CB 38.915 38.915 40.123 -1.208 RESID 30 (P): HA 4.508 4.508 4.304 0.204 RESID 30 (P): CA 62.909 62.909 62.731 0.178 RESID 30 (P): CB 31.841 31.841 31.824 0.017 RESID 31 (A): HA 3.593 3.593 3.933 -0.340 RESID 31 (A): CA 55.496 55.496 54.724 0.772 RESID 31 (A): CB 18.071 18.071 18.645 -0.574 RESID 32 (Q): HA 4.183 4.183 4.155 0.028 RESID 32 (Q): CA 57.341 57.341 57.824 -0.483 RESID 32 (Q): CB 27.867 27.867 28.238 -0.371 RESID 33 (A): HA 3.958 3.958 4.628 -0.670 RESID 33 (A): CA 51.416 51.416 52.685 -1.269 RESID 33 (A): CB 19.084 19.084 20.829 -1.745 RESID 34 (V): HA 2.886 2.886 3.577 -0.691 RESID 34 (V): CA 67.342 67.342 65.659 1.683 RESID 34 (V): CB 31.522 31.522 31.821 -0.299 RESID 35 (G): CA 46.899 46.899 47.301 -0.402 RESID 36 (A): HA 2.993 2.993 4.322 -1.329 RESID 36 (A): CA 53.238 53.238 53.895 -0.657 RESID 36 (A): CB 18.247 18.247 18.400 -0.153 RESID 37 (I): HA 3.451 3.451 3.831 -0.380 RESID 37 (I): CA 60.517 60.517 62.581 -2.064 RESID 37 (I): CB 35.310 35.310 36.989 -1.679 RESID 38 (I): HA 3.889 3.889 3.851 0.038 RESID 38 (I): CA 64.581 64.581 63.857 0.724 RESID 38 (I): CB 38.840 38.840 38.688 0.152 RESID 39 (G): CA 47.152 47.152 44.387 2.765 RESID 40 (K): HA 4.580 4.580 3.993 0.587 RESID 40 (K): CA 58.370 58.370 58.282 0.088 RESID 41 (K): CB 32.800 32.800 32.440 0.360 RESID 44 (H): HA 4.342 4.342 4.268 0.074 RESID 44 (H): CB 27.233 27.233 29.949 -2.716 RESID 45 (I): HA 3.888 3.888 3.782 0.106 RESID 45 (I): CA 64.638 64.638 64.687 -0.049 RESID 45 (I): CB 37.250 37.250 37.833 -0.583 RESID 46 (K): HA 4.136 4.136 4.175 -0.039 RESID 46 (K): CA 59.603 59.603 57.525 2.078 RESID 46 (K): CB 32.470 32.470 31.308 1.162 RESID 47 (Q): HA 4.034 4.034 4.142 -0.108 RESID 48 (L): HA 4.042 4.042 4.624 -0.582 RESID 48 (L): CA 58.085 58.085 58.252 -0.167 RESID 48 (L): CB 42.371 42.371 41.985 0.386 RESID 49 (S): HA 4.183 4.183 4.231 -0.048 RESID 49 (S): CA 61.932 61.932 61.569 0.363 RESID 50 (R): HA 4.159 4.159 4.126 0.033 RESID 50 (R): CA 58.431 58.431 59.025 -0.594 RESID 50 (R): CB 30.152 30.152 30.492 -0.340 RESID 51 (F): HA 4.322 4.322 4.435 -0.113 RESID 51 (F): CA 59.819 59.819 59.399 0.420 RESID 51 (F): CB 39.525 39.525 38.660 0.866 RESID 52 (A): HA 3.763 3.763 3.688 0.075 RESID 52 (A): CA 52.378 52.378 52.432 -0.054 RESID 52 (A): CB 19.378 19.378 18.258 1.120 RESID 52 (A): H 8.465 8.465 7.702 0.763 RESID 53 (S): CB 61.826 61.826 61.392 0.434 RESID 54 (A): HA 4.932 4.932 4.694 0.238 RESID 54 (A): CA 49.133 49.133 50.527 -1.394 RESID 54 (A): CB 23.398 23.398 22.064 1.334 RESID 55 (S): HA 4.766 4.766 4.668 0.098 RESID 55 (S): CB 63.541 63.541 62.737 0.804 RESID 56 (I): HA 4.992 4.992 4.127 0.865 RESID 56 (I): CA 60.191 60.191 59.892 0.300 RESID 56 (I): CB 40.511 40.511 36.686 3.825 RESID 57 (K): HA 4.754 4.754 4.650 0.104 RESID 57 (K): CA 54.655 54.655 54.199 0.456 RESID 57 (K): CB 36.326 36.326 36.381 -0.055 RESID 57 (K): H 8.732 8.732 8.032 0.700 RESID 58 (I): HA 4.711 4.711 4.227 0.484 RESID 58 (I): CA 60.597 60.597 58.955 1.642 RESID 58 (I): CB 37.464 37.464 36.369 1.095 RESID 59 (A): HA 4.508 4.508 4.464 0.044 RESID 59 (A): CA 51.688 51.688 50.225 1.463 RESID 59 (A): CB 18.359 18.359 18.429 -0.070 RESID 62 (E): HA 4.039 4.039 4.271 -0.232 RESID 62 (E): CA 58.958 58.958 58.245 0.713 RESID 62 (E): CB 30.430 30.430 29.358 1.072 RESID 63 (T): HA 4.786 4.786 4.692 0.094 RESID 63 (T): CA 58.498 58.498 58.643 -0.145 RESID 63 (T): CB 69.943 69.943 69.436 0.507 RESID 64 (P): HA 4.289 4.289 4.376 -0.087 RESID 64 (P): CA 64.733 64.733 63.607 1.126 RESID 64 (P): CB 31.673 31.673 32.102 -0.429 RESID 65 (D): HA 4.640 4.640 4.596 0.044 RESID 65 (D): CA 52.859 52.859 54.111 -1.252 RESID 65 (D): CB 40.460 40.460 40.792 -0.332 RESID 65 (D): H 7.985 7.985 7.986 -0.001 RESID 66 (S): CB 63.942 63.942 63.562 0.380 RESID 66 (S): H 7.515 7.515 7.602 -0.087 RESID 67 (K): HA 4.343 4.343 4.286 0.057 RESID 67 (K): CA 57.242 57.242 56.555 0.687 RESID 67 (K): CB 32.803 32.803 32.547 0.256 RESID 68 (V): HA 5.193 5.193 4.182 1.011 RESID 68 (V): CA 58.972 58.972 60.121 -1.149 RESID 68 (V): CB 36.216 36.216 34.796 1.420 RESID 69 (R): HA 4.692 4.692 4.647 0.045 RESID 69 (R): CA 52.273 52.273 54.560 -2.287 RESID 69 (R): CB 32.761 32.761 33.796 -1.035 RESID 70 (M): HA 3.798 3.798 5.401 -1.603 RESID 70 (M): CA 55.444 55.444 54.866 0.578 RESID 70 (M): CB 36.034 36.034 35.301 0.733 RESID 71 (V): HA 4.312 4.312 4.437 -0.125 RESID 71 (V): CA 60.897 60.897 61.600 -0.703 RESID 72 (V): HA 4.662 4.662 4.018 0.644 RESID 72 (V): CA 61.766 61.766 61.687 0.079 RESID 72 (V): CB 31.464 31.464 30.681 0.783 RESID 73 (I): HA 4.933 4.933 4.684 0.249 RESID 73 (I): CA 60.790 60.790 58.549 2.241 RESID 73 (I): CB 40.101 40.101 39.429 0.672 RESID 73 (I): H 8.981 8.981 8.632 0.349 RESID 74 (T): HA 5.630 5.630 4.898 0.732 RESID 74 (T): CA 60.813 60.813 61.723 -0.910 RESID 74 (T): CB 70.966 70.966 68.888 2.078 RESID 74 (T): H 9.227 9.227 8.332 0.895 RESID 75 (G): CA 45.032 45.032 43.877 1.155 RESID 76 (P): HA 5.169 5.169 4.826 0.343 RESID 76 (P): CA 62.448 62.448 61.587 0.861 RESID 76 (P): CB 30.567 30.567 31.050 -0.483 RESID 77 (P): HA 3.960 3.960 4.144 -0.184 RESID 77 (P): CA 67.086 67.086 65.991 1.095 RESID 78 (E): HA 4.135 4.135 4.113 0.022 RESID 78 (E): CA 59.899 59.899 59.436 0.463 RESID 78 (E): CB 29.030 29.030 29.018 0.012 RESID 78 (E): H 9.555 9.555 8.807 0.748 RESID 79 (A): HA 4.369 4.369 4.021 0.348 RESID 79 (A): CA 54.273 54.273 54.898 -0.625 RESID 79 (A): CB 20.129 20.129 18.177 1.952 RESID 79 (A): H 7.018 7.018 7.532 -0.514 RESID 80 (Q): HA 3.782 3.782 4.028 -0.246 RESID 80 (Q): CA 58.141 58.141 58.714 -0.573 RESID 81 (F): HA 4.104 4.104 4.210 -0.106 RESID 81 (F): CA 61.409 61.409 61.732 -0.323 RESID 81 (F): CB 39.530 39.530 38.850 0.680 RESID 81 (F): H 8.005 8.005 7.711 0.294 RESID 82 (K): HA 3.997 3.997 3.788 0.209 RESID 82 (K): CA 60.011 60.011 59.274 0.737 RESID 83 (A): HA 3.937 3.937 3.894 0.043 RESID 83 (A): CA 55.239 55.239 54.775 0.464 RESID 83 (A): CB 19.027 19.027 18.302 0.725 RESID 85 (G): CA 47.426 47.426 46.597 0.828 RESID 86 (R): HA 4.155 4.155 4.233 -0.078 RESID 86 (R): CA 57.053 57.053 57.314 -0.261 RESID 86 (R): CB 30.173 30.173 29.819 0.354 RESID 87 (I): HA 3.484 3.484 3.815 -0.331 RESID 87 (I): CA 65.702 65.702 63.950 1.752 RESID 87 (I): CB 37.382 37.382 37.517 -0.135 RESID 87 (I): H 7.681 7.681 7.678 0.003 RESID 88 (Y): HA 3.798 3.798 4.211 -0.413 RESID 88 (Y): CA 62.987 62.987 61.333 1.655 RESID 88 (Y): CB 38.104 38.104 37.453 0.651 RESID 88 (Y): H 8.021 8.021 8.749 -0.728 RESID 89 (G): H 8.005 8.005 7.702 0.303 RESID 90 (K): HA 4.177 4.177 4.152 0.025 RESID 90 (K): CA 57.418 57.418 58.404 -0.986 RESID 90 (K): CB 31.390 31.390 31.834 -0.444 RESID 91 (L): HA 4.138 4.138 4.289 -0.151 RESID 91 (L): CA 57.805 57.805 58.077 -0.272 RESID 91 (L): CB 40.733 40.733 40.928 -0.195 RESID 91 (L): H 7.545 7.545 7.642 -0.097 RESID 92 (K): HA 4.316 4.316 4.403 -0.087 RESID 92 (K): CA 58.765 58.765 57.545 1.220 RESID 92 (K): CB 32.134 32.134 31.764 0.370 RESID 93 (E): HA 4.085 4.085 4.153 -0.068 RESID 93 (E): CB 29.938 29.938 29.674 0.264 RESID 94 (E): HA 4.259 4.259 4.341 -0.082 RESID 94 (E): CA 55.394 55.394 55.282 0.112 RESID 94 (E): CB 29.535 29.535 29.233 0.302 RESID 95 (N): HA 4.508 4.508 4.462 0.046 RESID 95 (N): CA 55.499 55.499 53.955 1.544 RESID 95 (N): CB 37.054 37.054 36.886 0.168 RESID 96 (F): HA 4.157 4.157 4.290 -0.133 RESID 96 (F): CA 61.630 61.630 59.571 2.059 RESID 96 (F): CB 38.473 38.473 39.430 -0.957 RESID 97 (F): HA 4.551 4.551 4.838 -0.287 RESID 97 (F): CA 57.092 57.092 56.919 0.173 RESID 97 (F): CB 41.072 41.072 39.427 1.645 RESID 98 (G): CA 44.746 44.746 45.144 -0.398 RESID 98 (G): H 8.539 8.539 7.664 0.875 RESID 99 (P): HA 4.378 4.378 4.473 -0.095 RESID 99 (P): CA 64.940 64.940 64.808 0.133 RESID 99 (P): CB 31.991 31.991 31.996 -0.005 RESID 100 (K): HA 4.359 4.359 4.475 -0.116 RESID 100 (K): CA 55.906 55.906 56.060 -0.154 RESID 100 (K): CB 31.991 31.991 32.027 -0.036 RESID 100 (K): H 8.622 8.622 8.363 0.259 RESID 101 (E): HA 4.388 4.388 4.330 0.058 RESID 101 (E): CA 55.906 55.906 55.741 0.165 RESID 101 (E): CB 32.523 32.523 30.476 2.047 RESID 101 (E): H 7.569 7.569 8.065 -0.496 RESID 102 (E): HA 4.296 4.296 4.230 0.066 RESID 102 (E): CA 55.375 55.375 57.189 -1.814 RESID 102 (E): CB 30.397 30.397 30.164 0.233 RESID 102 (E): H 8.440 8.440 8.747 -0.307 RESID 103 (V): HA 2.768 2.768 3.859 -1.091 RESID 103 (V): CA 63.346 63.346 62.461 0.885 RESID 103 (V): CB 31.991 31.991 32.530 -0.539 RESID 103 (V): H 8.552 8.552 8.530 0.022 RESID 104 (K): HA 4.614 4.614 4.661 -0.047 RESID 104 (K): CA 55.375 55.375 54.769 0.606 RESID 104 (K): CB 35.180 35.180 32.794 2.386 RESID 104 (K): H 6.924 6.924 8.193 -1.269 RESID 105 (L): HA 4.911 4.911 4.637 0.274 RESID 105 (L): CA 52.717 52.717 52.707 0.010 RESID 105 (L): CB 45.277 45.277 44.964 0.313 RESID 106 (E): HA 4.908 4.908 4.668 0.240 RESID 106 (E): CA 57.055 57.055 57.077 -0.022 RESID 106 (E): CB 32.070 32.070 30.332 1.738 RESID 106 (E): H 8.982 8.982 8.839 0.143 RESID 107 (T): HA 5.524 5.524 5.018 0.506 RESID 107 (T): CA 61.220 61.220 61.615 -0.395 RESID 107 (T): CB 71.849 71.849 69.942 1.907 RESID 107 (T): H 9.357 9.357 9.148 0.209 RESID 108 (H): HA 6.061 6.061 5.538 0.523 RESID 108 (H): CA 53.249 53.249 54.264 -1.015 RESID 108 (H): CB 35.180 35.180 31.735 3.445 RESID 109 (I): HA 4.640 4.640 4.752 -0.112 RESID 109 (I): CA 59.095 59.095 58.953 0.142 RESID 109 (I): CB 41.026 41.026 41.337 -0.311 RESID 109 (I): H 8.818 8.818 8.040 0.778 RESID 110 (R): HA 5.234 5.234 5.052 0.182 RESID 110 (R): CA 54.843 54.843 55.098 -0.255 RESID 110 (R): CB 31.991 31.991 30.313 1.678 RESID 110 (R): H 8.568 8.568 8.522 0.046 RESID 111 (V): HA 4.874 4.874 4.756 0.118 RESID 111 (V): CA 56.969 56.969 57.711 -0.742 RESID 111 (V): CB 33.585 33.585 33.435 0.150 RESID 111 (V): H 8.935 8.935 8.918 0.017 RESID 112 (P): HA 4.499 4.499 4.470 0.029 RESID 112 (P): CA 63.346 63.346 63.496 -0.150 RESID 112 (P): CB 31.991 31.991 31.843 0.148 RESID 113 (A): HA 3.910 3.910 3.961 -0.051 RESID 113 (A): CA 55.906 55.906 55.471 0.435 RESID 113 (A): CB 18.174 18.174 18.746 -0.572 RESID 113 (A): H 9.220 9.220 8.262 0.958 RESID 114 (S): HA 4.210 4.210 4.374 -0.164 RESID 114 (S): CA 60.157 60.157 59.191 0.966 RESID 115 (A): HA 4.485 4.485 4.052 0.433 RESID 115 (A): CA 52.186 52.186 54.331 -2.144 RESID 115 (A): CB 20.299 20.299 18.240 2.059 RESID 115 (A): H 7.752 7.752 7.297 0.455 RESID 116 (A): HA 3.587 3.587 4.061 -0.474 RESID 116 (A): CA 55.375 55.375 54.831 0.544 RESID 116 (A): CB 18.174 18.174 18.210 -0.036 RESID 116 (A): H 7.429 7.429 7.800 -0.371 RESID 117 (G): CA 46.340 46.340 46.670 -0.331 RESID 118 (R): HA 4.177 4.177 4.314 -0.137 RESID 118 (R): CB 30.397 30.397 30.207 0.190 RESID 119 (V): HA 3.652 3.652 3.768 -0.116 RESID 119 (V): CA 64.940 64.940 65.403 -0.463 RESID 119 (V): CB 31.991 31.991 32.871 -0.880 RESID 120 (I): HA 3.827 3.827 4.092 -0.265 RESID 120 (I): CB 39.431 39.431 38.395 1.036 RESID 121 (G): CA 43.062 43.062 44.844 -1.782 RESID 121 (G): H 7.924 7.924 8.051 -0.127 RESID 125 (K): HA 4.147 4.147 4.310 -0.163 RESID 127 (V): HA 3.919 3.919 3.784 0.135 RESID 128 (N): HA 4.488 4.488 4.400 0.088 RESID 128 (N): CA 55.375 55.375 56.827 -1.452 RESID 128 (N): CB 38.368 38.368 38.174 0.194 RESID 128 (N): H 8.050 8.050 7.554 0.496 RESID 129 (E): H 8.138 8.138 7.463 0.675 RESID 130 (L): HA 4.060 4.060 3.902 0.158 RESID 130 (L): CB 42.088 42.088 41.690 0.399 RESID 131 (Q): HA 4.294 4.294 4.188 0.106 RESID 131 (Q): CA 59.095 59.095 58.905 0.190 RESID 131 (Q): CB 29.281 29.281 28.750 0.531 RESID 133 (L): HA 4.271 4.271 4.484 -0.213 RESID 133 (L): CB 43.151 43.151 42.641 0.510 RESID 134 (T): HA 4.324 4.324 4.240 0.084 RESID 134 (T): CA 61.752 61.752 62.872 -1.120 RESID 134 (T): CB 70.047 70.047 70.127 -0.080 RESID 135 (A): HA 4.107 4.107 3.955 0.152 RESID 135 (A): CA 53.780 53.780 53.021 0.759 RESID 135 (A): CB 18.174 18.174 16.705 1.469 RESID 135 (A): H 8.013 8.013 7.769 0.244 RESID 136 (A): HA 4.539 4.539 4.785 -0.246 RESID 136 (A): CA 51.123 51.123 50.439 0.684 RESID 136 (A): CB 19.768 19.768 21.918 -2.150 RESID 136 (A): H 8.011 8.011 7.290 0.721 RESID 137 (E): HA 4.431 4.431 4.634 -0.203 RESID 137 (E): CB 36.243 36.243 30.933 5.309 RESID 137 (E): H 8.439 8.439 8.421 0.018 RESID 138 (V): HA 4.882 4.882 4.837 0.045 RESID 138 (V): CA 61.220 61.220 60.855 0.365 RESID 138 (V): CB 33.585 33.585 31.795 1.790 RESID 138 (V): H 8.280 8.280 8.633 -0.353 RESID 139 (V): HA 4.221 4.221 4.425 -0.204 RESID 139 (V): CA 60.689 60.689 59.958 0.731 RESID 139 (V): CB 36.243 36.243 35.005 1.238 RESID 139 (V): H 9.055 9.055 8.848 0.207 RESID 140 (V): HA 4.622 4.622 4.400 0.222 RESID 140 (V): CA 58.563 58.563 58.520 0.043 RESID 140 (V): CB 31.991 31.991 31.688 0.303 RESID 141 (P): HA 4.229 4.229 4.383 -0.154 RESID 141 (P): CA 63.346 63.346 63.169 0.178 RESID 141 (P): CB 31.460 31.460 32.494 -1.034 RESID 142 (R): HA 4.234 4.234 4.168 0.066 RESID 142 (R): CA 56.437 56.437 57.203 -0.766 RESID 142 (R): CB 30.928 30.928 30.154 0.774 RESID 142 (R): H 8.499 8.499 8.414 0.085 RESID 143 (D): HA 4.410 4.410 4.690 -0.280 RESID 143 (D): CA 54.312 54.312 52.910 1.402 RESID 143 (D): CB 39.431 39.431 39.719 -0.288 RESID 143 (D): H 8.691 8.691 8.183 0.508 RESID 144 (Q): HA 4.365 4.365 4.141 0.224 RESID 144 (Q): CA 55.056 55.056 56.326 -1.270 RESID 144 (Q): CB 31.069 31.069 29.398 1.671 RESID 144 (Q): H 7.898 7.898 7.634 0.264 RESID 145 (T): HA 4.619 4.619 4.342 0.277 RESID 145 (T): CA 59.626 59.626 60.734 -1.108 RESID 145 (T): CB 70.255 70.255 68.490 1.765 RESID 145 (T): H 8.695 8.695 8.324 0.371 RESID 146 (P): HA 4.340 4.340 4.418 -0.078 RESID 146 (P): CA 62.815 62.815 62.663 0.152 RESID 147 (D): HA 4.549 4.549 4.472 0.077 RESID 147 (D): CA 52.717 52.717 54.020 -1.303 RESID 147 (D): CB 41.026 41.026 38.883 2.143 RESID 147 (D): H 8.506 8.506 8.714 -0.208 RESID 148 (E): HA 4.170 4.170 4.021 0.149 RESID 148 (E): CA 58.563 58.563 59.109 -0.546 RESID 148 (E): CB 28.271 28.271 29.736 -1.465 RESID 148 (E): H 9.159 9.159 8.254 0.905 RESID 149 (N): HA 4.936 4.936 4.874 0.062 RESID 149 (N): CA 52.717 52.717 51.832 0.885 RESID 149 (N): CB 39.431 39.431 37.780 1.651 RESID 149 (N): H 8.364 8.364 8.111 0.253 RESID 150 (E): HA 3.771 3.771 3.859 -0.088 RESID 150 (E): CA 57.500 57.500 57.912 -0.412 RESID 150 (E): CB 27.850 27.850 27.341 0.509 RESID 150 (E): H 8.542 8.542 8.061 0.481 RESID 151 (Q): HA 5.021 5.021 5.076 -0.055 RESID 151 (Q): CA 54.843 54.843 55.214 -0.371 RESID 151 (Q): CB 31.069 31.069 32.895 -1.826 RESID 151 (Q): H 8.441 8.441 7.543 0.898 RESID 152 (V): HA 4.582 4.582 4.956 -0.374 RESID 152 (V): CA 58.563 58.563 58.450 0.113 RESID 152 (V): CB 34.117 34.117 35.408 -1.291 RESID 152 (V): H 8.999 8.999 9.298 -0.299 RESID 153 (I): HA 4.628 4.628 4.715 -0.087 RESID 153 (I): CA 61.220 61.220 58.955 2.265 RESID 153 (I): CB 40.494 40.494 38.660 1.835 RESID 153 (I): H 8.972 8.972 7.695 1.277 RESID 154 (V): HA 4.234 4.234 4.496 -0.262 RESID 154 (V): CA 61.752 61.752 59.273 2.478 RESID 154 (V): CB 33.585 33.585 35.547 -1.962 RESID 154 (V): H 8.557 8.557 8.603 -0.046 RESID 155 (K): HA 5.154 5.154 4.272 0.882 RESID 155 (K): CA 54.843 54.843 54.748 0.095 RESID 155 (K): CB 34.648 34.648 33.156 1.492 RESID 155 (K): H 8.951 8.951 8.156 0.795 RESID 156 (I): HA 5.035 5.035 5.227 -0.192 RESID 156 (I): CA 60.157 60.157 60.111 0.047 RESID 156 (I): CB 41.557 41.557 39.670 1.887 RESID 156 (I): H 9.538 9.538 8.873 0.665 RESID 157 (I): HA 5.101 5.101 4.520 0.581 RESID 157 (I): CA 60.689 60.689 59.570 1.119 RESID 157 (I): CB 40.494 40.494 39.658 0.835 RESID 157 (I): H 9.468 9.468 8.733 0.735 RESID 158 (G): CA 45.809 45.809 45.361 0.448 RESID 158 (G): H 8.236 8.236 7.756 0.480 RESID 159 (H): HA 5.545 5.545 5.186 0.359 RESID 159 (H): CA 55.375 55.375 53.997 1.378 RESID 159 (H): CB 31.460 31.460 31.258 0.202 RESID 159 (H): H 7.986 7.986 8.087 -0.101 RESID 160 (F): HA 3.186 3.186 3.508 -0.322 RESID 160 (F): CA 62.283 62.283 59.811 2.472 RESID 160 (F): CB 38.368 38.368 37.219 1.149 RESID 161 (Y): HA 3.440 3.440 4.196 -0.756 RESID 161 (Y): CA 62.283 62.283 61.993 0.290 RESID 161 (Y): CB 37.837 37.837 36.904 0.933 RESID 162 (A): HA 4.052 4.052 4.200 -0.148 RESID 162 (A): CA 54.843 54.843 54.331 0.512 RESID 162 (A): CB 18.705 18.705 18.446 0.259 RESID 162 (A): H 7.458 7.458 8.456 -0.998 RESID 163 (S): HA 3.832 3.832 4.083 -0.251 RESID 163 (S): CA 60.050 60.050 61.372 -1.322 RESID 163 (S): CB 63.346 63.346 63.296 0.050 RESID 163 (S): H 8.403 8.403 8.584 -0.181 RESID 164 (Q): HA 3.610 3.610 4.318 -0.708 RESID 164 (Q): CA 58.563 58.563 58.217 0.346 RESID 164 (Q): CB 6.594 6.594 27.907 -21.313 RESID 165 (M): HA 4.048 4.048 4.159 -0.111 RESID 165 (M): CA 58.563 58.563 58.364 0.199 RESID 165 (M): CB 31.991 31.991 32.695 -0.704 RESID 166 (A): HA 3.918 3.918 4.005 -0.087 RESID 166 (A): CB 18.076 18.076 18.067 0.009 RESID 166 (A): H 8.208 8.208 8.001 0.207 RESID 167 (Q): HA 3.628 3.628 3.886 -0.258 RESID 167 (Q): CA 60.157 60.157 59.719 0.438 RESID 167 (Q): H 8.393 8.393 8.669 -0.276 RESID 168 (R): HA 3.890 3.890 4.207 -0.317 RESID 168 (R): CA 53.036 53.036 58.302 -5.266 RESID 168 (R): CB 29.865 29.865 29.959 -0.094 RESID 168 (R): H 8.220 8.220 7.610 0.610 RESID 169 (K): HA 4.133 4.133 4.130 0.003 RESID 169 (K): CA 58.563 58.563 58.884 -0.321 RESID 169 (K): CB 31.991 31.991 31.943 0.048 RESID 169 (K): H 8.042 8.042 7.596 0.446 RESID 170 (I): HA 3.530 3.530 3.773 -0.243 RESID 170 (I): CA 65.472 65.472 64.316 1.156 RESID 170 (I): CB 36.774 36.774 37.771 -0.997 RESID 170 (I): H 8.190 8.190 8.489 -0.299 RESID 171 (R): HA 3.867 3.867 3.934 -0.067 RESID 171 (R): CA 60.051 60.051 60.004 0.047 RESID 171 (R): CB 29.334 29.334 29.643 -0.309 RESID 171 (R): H 7.984 7.984 8.109 -0.125 RESID 172 (D): HA 4.429 4.429 4.513 -0.084 RESID 172 (D): CA 57.500 57.500 57.801 -0.301 RESID 172 (D): CB 40.494 40.494 41.215 -0.721 RESID 172 (D): H 7.993 7.993 7.954 0.039 RESID 173 (I): HA 3.650 3.650 4.354 -0.704 RESID 173 (I): CA 65.472 65.472 63.890 1.582 RESID 173 (I): CB 38.368 38.368 37.721 0.647 RESID 174 (L): HA 3.895 3.895 4.262 -0.367 RESID 174 (L): CA 57.500 57.500 57.496 0.004 RESID 174 (L): CB 41.026 41.026 41.259 -0.233 RESID 174 (L): H 8.270 8.270 8.001 0.269 RESID 175 (A): HA 4.144 4.144 3.935 0.209 RESID 175 (A): CA 54.056 54.056 54.980 -0.924 RESID 175 (A): CB 18.705 18.705 17.994 0.711 RESID 175 (A): H 7.960 7.960 7.842 0.118 RESID 176 (Q): HA 4.093 4.093 4.032 0.061 RESID 176 (Q): CA 58.054 58.054 58.392 -0.339 RESID 176 (Q): CB 29.070 29.070 28.684 0.386 RESID 176 (Q): H 7.696 7.696 7.745 -0.049 RESID 177 (V): HA 3.825 3.825 3.784 0.041 RESID 177 (V): CA 64.051 64.051 65.131 -1.080 RESID 177 (V): CB 32.068 32.068 31.520 0.548 RESID 177 (V): H 7.850 7.850 7.719 0.131 RESID 179 (Q): H 7.862 7.862 7.843 0.019 N HA C CA CB H RESID 23 (E): ----- 0.184 ----- -0.810 2.286 -0.813 RESID 24 (T): ----- -0.262 ----- 1.786 0.617 ----- RESID 25 (V): ----- -0.373 ----- 1.249 0.146 ----- RESID 26 (H): ----- 0.024 ----- -1.915 ----- ----- RESID 27 (V): ----- 0.540 ----- -1.672 2.641 0.307 RESID 28 (F): ----- 0.268 ----- 0.493 -0.471 ----- RESID 29 (I): ----- 0.189 ----- 0.152 -1.208 ----- RESID 30 (P): ----- 0.204 ----- 0.178 0.017 ----- RESID 31 (A): ----- -0.340 ----- 0.772 -0.574 ----- RESID 32 (Q): ----- 0.028 ----- -0.483 -0.371 ----- RESID 33 (A): ----- -0.670 ----- -1.269 -1.745 ----- RESID 34 (V): ----- -0.691 ----- 1.683 -0.299 ----- RESID 35 (G): ----- ----- ----- -0.402 ----- ----- RESID 36 (A): ----- -1.329 ----- -0.657 -0.153 ----- RESID 37 (I): ----- -0.380 ----- -2.064 -1.679 ----- RESID 38 (I): ----- 0.038 ----- 0.724 0.152 ----- RESID 39 (G): ----- ----- ----- 2.765 ----- ----- RESID 40 (K): ----- 0.587 ----- 0.088 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.360 ----- RESID 44 (H): ----- 0.074 ----- ----- -2.716 ----- RESID 45 (I): ----- 0.106 ----- -0.049 -0.583 ----- RESID 46 (K): ----- -0.039 ----- 2.078 1.162 ----- RESID 47 (Q): ----- -0.108 ----- ----- ----- ----- RESID 48 (L): ----- -0.582 ----- -0.167 0.386 ----- RESID 49 (S): ----- -0.048 ----- 0.363 ----- ----- RESID 50 (R): ----- 0.033 ----- -0.594 -0.340 ----- RESID 51 (F): ----- -0.113 ----- 0.420 0.866 ----- RESID 52 (A): ----- 0.075 ----- -0.054 1.120 0.763 RESID 53 (S): ----- ----- ----- ----- 0.434 ----- RESID 54 (A): ----- 0.238 ----- -1.394 1.334 ----- RESID 55 (S): ----- 0.098 ----- ----- 0.804 ----- RESID 56 (I): ----- 0.865 ----- 0.300 3.825 ----- RESID 57 (K): ----- 0.104 ----- 0.456 -0.055 0.700 RESID 58 (I): ----- 0.484 ----- 1.642 1.095 ----- RESID 59 (A): ----- 0.044 ----- 1.463 -0.070 ----- RESID 62 (E): ----- -0.232 ----- 0.713 1.072 ----- RESID 63 (T): ----- 0.094 ----- -0.145 0.507 ----- RESID 64 (P): ----- -0.087 ----- 1.126 -0.429 ----- RESID 65 (D): ----- 0.044 ----- -1.252 -0.332 -0.001 RESID 66 (S): ----- ----- ----- ----- 0.380 -0.087 RESID 67 (K): ----- 0.057 ----- 0.687 0.256 ----- RESID 68 (V): ----- 1.011 ----- -1.149 1.420 ----- RESID 69 (R): ----- 0.045 ----- -2.287 -1.035 ----- RESID 70 (M): ----- -1.603 ----- 0.578 0.733 ----- RESID 71 (V): ----- -0.125 ----- -0.703 ----- ----- RESID 72 (V): ----- 0.644 ----- 0.079 0.783 ----- RESID 73 (I): ----- 0.249 ----- 2.241 0.672 0.349 RESID 74 (T): ----- 0.732 ----- -0.910 2.078 0.895 RESID 75 (G): ----- ----- ----- 1.155 ----- ----- RESID 76 (P): ----- 0.343 ----- 0.861 -0.483 ----- RESID 77 (P): ----- -0.184 ----- 1.095 ----- ----- RESID 78 (E): ----- 0.022 ----- 0.463 0.012 0.748 RESID 79 (A): ----- 0.348 ----- -0.625 1.952 -0.514 RESID 80 (Q): ----- -0.246 ----- -0.573 ----- ----- RESID 81 (F): ----- -0.106 ----- -0.323 0.680 0.294 RESID 82 (K): ----- 0.209 ----- 0.737 ----- ----- RESID 83 (A): ----- 0.043 ----- 0.464 0.725 ----- RESID 85 (G): ----- ----- ----- 0.828 ----- ----- RESID 86 (R): ----- -0.078 ----- -0.261 0.354 ----- RESID 87 (I): ----- -0.331 ----- 1.752 -0.135 0.003 RESID 88 (Y): ----- -0.413 ----- 1.655 0.651 -0.728 RESID 89 (G): ----- ----- ----- ----- ----- 0.303 RESID 90 (K): ----- 0.025 ----- -0.986 -0.444 ----- RESID 91 (L): ----- -0.151 ----- -0.272 -0.195 -0.097 RESID 92 (K): ----- -0.087 ----- 1.220 0.370 ----- RESID 93 (E): ----- -0.068 ----- ----- 0.264 ----- RESID 94 (E): ----- -0.082 ----- 0.112 0.302 ----- RESID 95 (N): ----- 0.046 ----- 1.544 0.168 ----- RESID 96 (F): ----- -0.133 ----- 2.059 -0.957 ----- RESID 97 (F): ----- -0.287 ----- 0.173 1.645 ----- RESID 98 (G): ----- ----- ----- -0.398 ----- 0.875 RESID 99 (P): ----- -0.095 ----- 0.133 -0.005 ----- RESID 100 (K): ----- -0.116 ----- -0.154 -0.036 0.259 RESID 101 (E): ----- 0.058 ----- 0.165 2.047 -0.496 RESID 102 (E): ----- 0.066 ----- -1.814 0.233 -0.307 RESID 103 (V): ----- -1.091 ----- 0.885 -0.539 0.022 RESID 104 (K): ----- -0.047 ----- 0.606 2.386 -1.269 RESID 105 (L): ----- 0.274 ----- 0.010 0.313 ----- RESID 106 (E): ----- 0.240 ----- -0.022 1.738 0.143 RESID 107 (T): ----- 0.506 ----- -0.395 1.907 0.209 RESID 108 (H): ----- 0.523 ----- -1.015 3.445 ----- RESID 109 (I): ----- -0.112 ----- 0.142 -0.311 0.778 RESID 110 (R): ----- 0.182 ----- -0.255 1.678 0.046 RESID 111 (V): ----- 0.118 ----- -0.742 0.150 0.017 RESID 112 (P): ----- 0.029 ----- -0.150 0.148 ----- RESID 113 (A): ----- -0.051 ----- 0.435 -0.572 0.958 RESID 114 (S): ----- -0.164 ----- 0.966 ----- ----- RESID 115 (A): ----- 0.433 ----- -2.144 2.059 0.455 RESID 116 (A): ----- -0.474 ----- 0.544 -0.036 -0.371 RESID 117 (G): ----- ----- ----- -0.331 ----- ----- RESID 118 (R): ----- -0.137 ----- ----- 0.190 ----- RESID 119 (V): ----- -0.116 ----- -0.463 -0.880 ----- RESID 120 (I): ----- -0.265 ----- ----- 1.036 ----- RESID 121 (G): ----- ----- ----- -1.782 ----- -0.127 RESID 125 (K): ----- -0.163 ----- ----- ----- ----- RESID 127 (V): ----- 0.135 ----- ----- ----- ----- RESID 128 (N): ----- 0.088 ----- -1.452 0.194 0.496 RESID 129 (E): ----- ----- ----- ----- ----- 0.675 RESID 130 (L): ----- 0.158 ----- ----- 0.399 ----- RESID 131 (Q): ----- 0.106 ----- 0.190 0.531 ----- RESID 133 (L): ----- -0.213 ----- ----- 0.510 ----- RESID 134 (T): ----- 0.084 ----- -1.120 -0.080 ----- RESID 135 (A): ----- 0.152 ----- 0.759 1.469 0.244 RESID 136 (A): ----- -0.246 ----- 0.684 -2.150 0.721 RESID 137 (E): ----- -0.203 ----- ----- 5.309 0.018 RESID 138 (V): ----- 0.045 ----- 0.365 1.790 -0.353 RESID 139 (V): ----- -0.204 ----- 0.731 1.238 0.207 RESID 140 (V): ----- 0.222 ----- 0.043 0.303 ----- RESID 141 (P): ----- -0.154 ----- 0.178 -1.034 ----- RESID 142 (R): ----- 0.066 ----- -0.766 0.774 0.085 RESID 143 (D): ----- -0.280 ----- 1.402 -0.288 0.508 RESID 144 (Q): ----- 0.224 ----- -1.270 1.671 0.264 RESID 145 (T): ----- 0.277 ----- -1.108 1.765 0.371 RESID 146 (P): ----- -0.078 ----- 0.152 ----- ----- RESID 147 (D): ----- 0.077 ----- -1.303 2.143 -0.208 RESID 148 (E): ----- 0.149 ----- -0.546 -1.465 0.905 RESID 149 (N): ----- 0.062 ----- 0.885 1.651 0.253 RESID 150 (E): ----- -0.088 ----- -0.412 0.509 0.481 RESID 151 (Q): ----- -0.055 ----- -0.371 -1.826 0.898 RESID 152 (V): ----- -0.374 ----- 0.113 -1.291 -0.299 RESID 153 (I): ----- -0.087 ----- 2.265 1.835 1.277 RESID 154 (V): ----- -0.262 ----- 2.478 -1.962 -0.046 RESID 155 (K): ----- 0.882 ----- 0.095 1.492 0.795 RESID 156 (I): ----- -0.192 ----- 0.047 1.887 0.665 RESID 157 (I): ----- 0.581 ----- 1.119 0.835 0.735 RESID 158 (G): ----- ----- ----- 0.448 ----- 0.480 RESID 159 (H): ----- 0.359 ----- 1.378 0.202 -0.101 RESID 160 (F): ----- -0.322 ----- 2.472 1.149 ----- RESID 161 (Y): ----- -0.756 ----- 0.290 0.933 ----- RESID 162 (A): ----- -0.148 ----- 0.512 0.259 -0.998 RESID 163 (S): ----- -0.251 ----- -1.322 0.050 -0.181 RESID 164 (Q): ----- -0.708 ----- 0.346 -21.313 ----- RESID 165 (M): ----- -0.111 ----- 0.199 -0.704 ----- RESID 166 (A): ----- -0.087 ----- ----- 0.009 0.207 RESID 167 (Q): ----- -0.258 ----- 0.438 ----- -0.276 RESID 168 (R): ----- -0.317 ----- -5.266 -0.094 0.610 RESID 169 (K): ----- 0.003 ----- -0.321 0.048 0.446 RESID 170 (I): ----- -0.243 ----- 1.156 -0.997 -0.299 RESID 171 (R): ----- -0.067 ----- 0.047 -0.309 -0.125 RESID 172 (D): ----- -0.084 ----- -0.301 -0.721 0.039 RESID 173 (I): ----- -0.704 ----- 1.582 0.647 ----- RESID 174 (L): ----- -0.367 ----- 0.004 -0.233 0.269 RESID 175 (A): ----- 0.209 ----- -0.924 0.711 0.118 RESID 176 (Q): ----- 0.061 ----- -0.339 0.386 -0.049 RESID 177 (V): ----- 0.041 ----- -1.080 0.548 0.131 RESID 179 (Q): ----- ----- ----- ----- ----- 0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 152 Average Difference: 0.014 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 128 Average Difference: -0.092 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.302 ppm Count: 122 Average Difference: -0.244 +/- 2.298 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 69 Average Difference: -0.185 +/- 0.489 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.279 -0.127 RESID 23 (E): HA 4.576 4.576 4.289 0.287 RESID 23 (E): CA 55.105 55.105 55.444 -0.339 RESID 23 (E): CB 32.431 32.431 30.993 1.438 RESID 23 (E): H 7.926 7.926 8.600 -0.674 RESID 24 (T): HA 5.298 5.298 5.163 0.135 RESID 24 (T): CA 62.286 62.286 61.975 0.311 RESID 24 (T): CB 70.759 70.759 69.407 1.352 RESID 25 (V): HA 4.435 4.435 4.434 0.001 RESID 25 (V): CA 60.621 60.621 60.480 0.141 RESID 25 (V): CB 35.023 35.023 34.198 0.825 RESID 26 (H): HA 5.539 5.539 5.668 -0.129 RESID 26 (H): CA 52.142 52.142 54.014 -1.872 RESID 27 (V): HA 4.717 4.717 4.362 0.355 RESID 27 (V): CA 60.635 60.635 60.929 -0.294 RESID 27 (V): CB 35.238 35.238 34.992 0.246 RESID 27 (V): H 9.339 9.339 8.553 0.786 RESID 28 (F): HA 4.911 4.911 4.702 0.209 RESID 28 (F): CA 57.725 57.725 56.649 1.076 RESID 28 (F): CB 38.909 38.909 39.670 -0.761 RESID 29 (I): HA 4.886 4.886 4.729 0.157 RESID 29 (I): CA 57.114 57.114 56.742 0.372 RESID 29 (I): CB 38.915 38.915 39.996 -1.081 RESID 30 (P): HA 4.508 4.508 4.295 0.213 RESID 30 (P): CA 62.909 62.909 62.646 0.263 RESID 30 (P): CB 31.841 31.841 31.914 -0.073 RESID 31 (A): HA 3.593 3.593 3.892 -0.299 RESID 31 (A): CA 55.496 55.496 54.678 0.818 RESID 31 (A): CB 18.071 18.071 18.592 -0.521 RESID 32 (Q): HA 4.183 4.183 4.099 0.084 RESID 32 (Q): CA 57.341 57.341 57.963 -0.622 RESID 32 (Q): CB 27.867 27.867 28.706 -0.839 RESID 33 (A): HA 3.958 3.958 4.108 -0.150 RESID 33 (A): CA 51.416 51.416 52.770 -1.354 RESID 33 (A): CB 19.084 19.084 19.450 -0.366 RESID 34 (V): HA 2.886 2.886 3.520 -0.634 RESID 34 (V): CA 67.342 67.342 65.513 1.829 RESID 34 (V): CB 31.522 31.522 31.780 -0.258 RESID 35 (G): CA 46.899 46.899 47.319 -0.420 RESID 36 (A): HA 2.993 2.993 4.421 -1.428 RESID 36 (A): CA 53.238 53.238 53.695 -0.457 RESID 36 (A): CB 18.247 18.247 18.335 -0.088 RESID 37 (I): HA 3.451 3.451 3.806 -0.355 RESID 37 (I): CA 60.517 60.517 62.191 -1.674 RESID 37 (I): CB 35.310 35.310 37.136 -1.826 RESID 38 (I): HA 3.889 3.889 3.804 0.085 RESID 38 (I): CA 64.581 64.581 63.950 0.631 RESID 38 (I): CB 38.840 38.840 38.598 0.242 RESID 39 (G): CA 47.152 47.152 44.388 2.764 RESID 40 (K): HA 4.580 4.580 3.874 0.706 RESID 40 (K): CA 58.370 58.370 56.964 1.407 RESID 41 (K): CB 32.800 32.800 31.601 1.199 RESID 44 (H): HA 4.342 4.342 4.437 -0.095 RESID 44 (H): CB 27.233 27.233 30.054 -2.821 RESID 45 (I): HA 3.888 3.888 3.761 0.127 RESID 45 (I): CA 64.638 64.638 64.973 -0.335 RESID 45 (I): CB 37.250 37.250 37.923 -0.673 RESID 46 (K): HA 4.136 4.136 4.045 0.091 RESID 46 (K): CA 59.603 59.603 58.434 1.169 RESID 46 (K): CB 32.470 32.470 32.020 0.451 RESID 47 (Q): HA 4.034 4.034 4.007 0.027 RESID 48 (L): HA 4.042 4.042 1.804 2.239 RESID 48 (L): CA 58.085 58.085 56.974 1.111 RESID 48 (L): CB 42.371 42.371 41.573 0.798 RESID 49 (S): HA 4.183 4.183 4.074 0.109 RESID 49 (S): CA 61.932 61.932 61.048 0.884 RESID 50 (R): HA 4.159 4.159 4.090 0.069 RESID 50 (R): CA 58.431 58.431 58.856 -0.425 RESID 50 (R): CB 30.152 30.152 30.474 -0.322 RESID 51 (F): HA 4.322 4.322 4.551 -0.229 RESID 51 (F): CA 59.819 59.819 58.051 1.768 RESID 51 (F): CB 39.525 39.525 38.089 1.436 RESID 52 (A): HA 3.763 3.763 4.528 -0.765 RESID 52 (A): CA 52.378 52.378 52.045 0.333 RESID 52 (A): CB 19.378 19.378 19.512 -0.135 RESID 52 (A): H 8.465 8.465 7.698 0.767 RESID 53 (S): CB 61.826 61.826 61.879 -0.053 RESID 54 (A): HA 4.932 4.932 4.590 0.342 RESID 54 (A): CA 49.133 49.133 51.099 -1.966 RESID 54 (A): CB 23.398 23.398 22.198 1.200 RESID 55 (S): HA 4.766 4.766 4.731 0.035 RESID 55 (S): CB 63.541 63.541 62.734 0.807 RESID 56 (I): HA 4.992 4.992 4.227 0.765 RESID 56 (I): CA 60.191 60.191 60.683 -0.492 RESID 56 (I): CB 40.511 40.511 38.607 1.904 RESID 57 (K): HA 4.754 4.754 4.734 0.020 RESID 57 (K): CA 54.655 54.655 54.099 0.556 RESID 57 (K): CB 36.326 36.326 36.593 -0.267 RESID 57 (K): H 8.732 8.732 8.601 0.131 RESID 58 (I): HA 4.711 4.711 4.153 0.558 RESID 58 (I): CA 60.597 60.597 59.332 1.265 RESID 58 (I): CB 37.464 37.464 37.687 -0.223 RESID 59 (A): HA 4.508 4.508 4.691 -0.183 RESID 59 (A): CA 51.688 51.688 49.730 1.958 RESID 59 (A): CB 18.359 18.359 18.718 -0.359 RESID 62 (E): HA 4.039 4.039 4.022 0.017 RESID 62 (E): CA 58.958 58.958 58.685 0.273 RESID 62 (E): CB 30.430 30.430 29.925 0.505 RESID 63 (T): HA 4.786 4.786 4.709 0.077 RESID 63 (T): CA 58.498 58.498 59.335 -0.837 RESID 63 (T): CB 69.943 69.943 69.627 0.316 RESID 64 (P): HA 4.289 4.289 4.348 -0.059 RESID 64 (P): CA 64.733 64.733 64.419 0.314 RESID 64 (P): CB 31.673 31.673 31.759 -0.086 RESID 65 (D): HA 4.640 4.640 4.673 -0.033 RESID 65 (D): CA 52.859 52.859 53.878 -1.019 RESID 65 (D): CB 40.460 40.460 40.531 -0.071 RESID 65 (D): H 7.985 7.985 8.229 -0.244 RESID 66 (S): CB 63.942 63.942 64.191 -0.249 RESID 66 (S): H 7.515 7.515 7.415 0.100 RESID 67 (K): HA 4.343 4.343 4.200 0.143 RESID 67 (K): CA 57.242 57.242 57.427 -0.185 RESID 67 (K): CB 32.803 32.803 32.606 0.197 RESID 68 (V): HA 5.193 5.193 4.141 1.052 RESID 68 (V): CA 58.972 58.972 59.852 -0.880 RESID 68 (V): CB 36.216 36.216 34.139 2.076 RESID 69 (R): HA 4.692 4.692 4.589 0.103 RESID 69 (R): CA 52.273 52.273 54.340 -2.067 RESID 69 (R): CB 32.761 32.761 32.963 -0.202 RESID 70 (M): HA 3.798 3.798 5.265 -1.467 RESID 70 (M): CA 55.444 55.444 55.340 0.104 RESID 70 (M): CB 36.034 36.034 34.865 1.169 RESID 71 (V): HA 4.312 4.312 4.620 -0.308 RESID 71 (V): CA 60.897 60.897 60.145 0.752 RESID 72 (V): HA 4.662 4.662 3.845 0.817 RESID 72 (V): CA 61.766 61.766 61.396 0.370 RESID 72 (V): CB 31.464 31.464 32.055 -0.591 RESID 73 (I): HA 4.933 4.933 5.280 -0.347 RESID 73 (I): CA 60.790 60.790 58.840 1.950 RESID 73 (I): CB 40.101 40.101 40.250 -0.149 RESID 73 (I): H 8.981 8.981 8.348 0.633 RESID 74 (T): HA 5.630 5.630 4.916 0.714 RESID 74 (T): CA 60.813 60.813 61.664 -0.851 RESID 74 (T): CB 70.966 70.966 69.381 1.585 RESID 74 (T): H 9.227 9.227 8.985 0.242 RESID 75 (G): CA 45.032 45.032 42.780 2.252 RESID 76 (P): HA 5.169 5.169 4.855 0.314 RESID 76 (P): CA 62.448 62.448 61.186 1.262 RESID 76 (P): CB 30.567 30.567 31.310 -0.743 RESID 77 (P): HA 3.960 3.960 4.073 -0.113 RESID 77 (P): CA 67.086 67.086 66.438 0.648 RESID 78 (E): HA 4.135 4.135 4.180 -0.045 RESID 78 (E): CA 59.899 59.899 59.231 0.668 RESID 78 (E): CB 29.030 29.030 29.245 -0.215 RESID 78 (E): H 9.555 9.555 8.760 0.795 RESID 79 (A): HA 4.369 4.369 4.156 0.213 RESID 79 (A): CA 54.273 54.273 54.606 -0.333 RESID 79 (A): CB 20.129 20.129 18.148 1.981 RESID 79 (A): H 7.018 7.018 7.748 -0.730 RESID 80 (Q): HA 3.782 3.782 4.046 -0.264 RESID 80 (Q): CA 58.141 58.141 58.845 -0.704 RESID 81 (F): HA 4.104 4.104 4.262 -0.158 RESID 81 (F): CA 61.409 61.409 60.962 0.448 RESID 81 (F): CB 39.530 39.530 38.944 0.586 RESID 81 (F): H 8.005 8.005 7.835 0.170 RESID 82 (K): HA 3.997 3.997 3.971 0.026 RESID 82 (K): CA 60.011 60.011 58.918 1.093 RESID 83 (A): HA 3.937 3.937 4.156 -0.219 RESID 83 (A): CA 55.239 55.239 55.157 0.082 RESID 83 (A): CB 19.027 19.027 18.568 0.459 RESID 85 (G): CA 47.426 47.426 46.690 0.736 RESID 86 (R): HA 4.155 4.155 4.262 -0.107 RESID 86 (R): CA 57.053 57.053 57.663 -0.610 RESID 86 (R): CB 30.173 30.173 29.933 0.240 RESID 87 (I): HA 3.484 3.484 3.889 -0.405 RESID 87 (I): CA 65.702 65.702 62.942 2.760 RESID 87 (I): CB 37.382 37.382 37.551 -0.169 RESID 87 (I): H 7.681 7.681 7.443 0.238 RESID 88 (Y): HA 3.798 3.798 4.266 -0.468 RESID 88 (Y): CA 62.987 62.987 61.481 1.506 RESID 88 (Y): CB 38.104 38.104 37.576 0.528 RESID 88 (Y): H 8.021 8.021 8.404 -0.383 RESID 89 (G): H 8.005 8.005 7.918 0.087 RESID 90 (K): HA 4.177 4.177 4.132 0.045 RESID 90 (K): CA 57.418 57.418 59.236 -1.817 RESID 90 (K): CB 31.390 31.390 31.846 -0.456 RESID 91 (L): HA 4.138 4.138 4.391 -0.253 RESID 91 (L): CA 57.805 57.805 58.102 -0.297 RESID 91 (L): CB 40.733 40.733 41.209 -0.476 RESID 91 (L): H 7.545 7.545 7.584 -0.039 RESID 92 (K): HA 4.316 4.316 4.563 -0.247 RESID 92 (K): CA 58.765 58.765 57.727 1.038 RESID 92 (K): CB 32.134 32.134 31.745 0.389 RESID 93 (E): HA 4.085 4.085 4.160 -0.075 RESID 93 (E): CB 29.938 29.938 30.126 -0.188 RESID 94 (E): HA 4.259 4.259 4.234 0.025 RESID 94 (E): CA 55.394 55.394 55.185 0.209 RESID 94 (E): CB 29.535 29.535 29.744 -0.209 RESID 95 (N): HA 4.508 4.508 3.931 0.577 RESID 95 (N): CA 55.499 55.499 54.095 1.404 RESID 95 (N): CB 37.054 37.054 36.199 0.855 RESID 96 (F): HA 4.157 4.157 4.148 0.009 RESID 96 (F): CA 61.630 61.630 60.931 0.699 RESID 96 (F): CB 38.473 38.473 38.723 -0.250 RESID 97 (F): HA 4.551 4.551 4.560 -0.009 RESID 97 (F): CA 57.092 57.092 58.021 -0.929 RESID 97 (F): CB 41.072 41.072 39.338 1.734 RESID 98 (G): CA 44.746 44.746 44.213 0.533 RESID 98 (G): H 8.539 8.539 6.686 1.853 RESID 99 (P): HA 4.378 4.378 4.419 -0.041 RESID 99 (P): CA 64.940 64.940 64.023 0.917 RESID 99 (P): CB 31.991 31.991 32.136 -0.145 RESID 100 (K): HA 4.359 4.359 4.591 -0.232 RESID 100 (K): CA 55.906 55.906 54.834 1.073 RESID 100 (K): CB 31.991 31.991 31.848 0.143 RESID 100 (K): H 8.622 8.622 8.117 0.505 RESID 101 (E): HA 4.388 4.388 4.623 -0.235 RESID 101 (E): CA 55.906 55.906 55.203 0.703 RESID 101 (E): CB 32.523 32.523 32.179 0.343 RESID 101 (E): H 7.569 7.569 7.694 -0.125 RESID 102 (E): HA 4.296 4.296 4.447 -0.151 RESID 102 (E): CA 55.375 55.375 55.549 -0.174 RESID 102 (E): CB 30.397 30.397 30.894 -0.497 RESID 102 (E): H 8.440 8.440 8.544 -0.104 RESID 103 (V): HA 2.768 2.768 3.175 -0.407 RESID 103 (V): CA 63.346 63.346 63.403 -0.056 RESID 103 (V): CB 31.991 31.991 32.030 -0.039 RESID 103 (V): H 8.552 8.552 8.363 0.189 RESID 104 (K): HA 4.614 4.614 5.097 -0.483 RESID 104 (K): CA 55.375 55.375 54.026 1.349 RESID 104 (K): CB 35.180 35.180 32.550 2.630 RESID 104 (K): H 6.924 6.924 8.232 -1.308 RESID 105 (L): HA 4.911 4.911 4.590 0.321 RESID 105 (L): CA 52.717 52.717 53.370 -0.653 RESID 105 (L): CB 45.277 45.277 43.977 1.300 RESID 106 (E): HA 4.908 4.908 4.658 0.250 RESID 106 (E): CA 57.055 57.055 56.219 0.836 RESID 106 (E): CB 32.070 32.070 30.149 1.921 RESID 106 (E): H 8.982 8.982 8.883 0.099 RESID 107 (T): HA 5.524 5.524 4.752 0.772 RESID 107 (T): CA 61.220 61.220 62.357 -1.137 RESID 107 (T): CB 71.849 71.849 70.582 1.267 RESID 107 (T): H 9.357 9.357 9.062 0.295 RESID 108 (H): HA 6.061 6.061 5.678 0.383 RESID 108 (H): CA 53.249 53.249 54.596 -1.347 RESID 108 (H): CB 35.180 35.180 32.490 2.690 RESID 109 (I): HA 4.640 4.640 4.761 -0.121 RESID 109 (I): CA 59.095 59.095 59.172 -0.077 RESID 109 (I): CB 41.026 41.026 41.199 -0.173 RESID 109 (I): H 8.818 8.818 8.533 0.285 RESID 110 (R): HA 5.234 5.234 4.863 0.371 RESID 110 (R): CA 54.843 54.843 55.097 -0.254 RESID 110 (R): CB 31.991 31.991 29.210 2.781 RESID 110 (R): H 8.568 8.568 8.660 -0.092 RESID 111 (V): HA 4.874 4.874 4.633 0.241 RESID 111 (V): CA 56.969 56.969 57.812 -0.843 RESID 111 (V): CB 33.585 33.585 35.981 -2.396 RESID 111 (V): H 8.935 8.935 8.900 0.035 RESID 112 (P): HA 4.499 4.499 4.563 -0.064 RESID 112 (P): CA 63.346 63.346 63.614 -0.268 RESID 112 (P): CB 31.991 31.991 31.812 0.179 RESID 113 (A): HA 3.910 3.910 4.072 -0.162 RESID 113 (A): CA 55.906 55.906 54.883 1.023 RESID 113 (A): CB 18.174 18.174 18.886 -0.712 RESID 113 (A): H 9.220 9.220 8.737 0.483 RESID 114 (S): HA 4.210 4.210 4.277 -0.067 RESID 114 (S): CA 60.157 60.157 60.606 -0.449 RESID 115 (A): HA 4.485 4.485 4.128 0.357 RESID 115 (A): CA 52.186 52.186 53.836 -1.650 RESID 115 (A): CB 20.299 20.299 18.150 2.149 RESID 115 (A): H 7.752 7.752 7.304 0.448 RESID 116 (A): HA 3.587 3.587 4.051 -0.464 RESID 116 (A): CA 55.375 55.375 55.098 0.277 RESID 116 (A): CB 18.174 18.174 18.234 -0.060 RESID 116 (A): H 7.429 7.429 8.001 -0.572 RESID 117 (G): CA 46.340 46.340 46.556 -0.216 RESID 118 (R): HA 4.177 4.177 4.085 0.092 RESID 118 (R): CB 30.397 30.397 30.210 0.187 RESID 119 (V): HA 3.652 3.652 3.793 -0.141 RESID 119 (V): CA 64.940 64.940 65.252 -0.312 RESID 119 (V): CB 31.991 31.991 31.807 0.184 RESID 120 (I): HA 3.827 3.827 3.786 0.041 RESID 120 (I): CB 39.431 39.431 37.959 1.472 RESID 121 (G): CA 43.062 43.062 45.707 -2.645 RESID 121 (G): H 7.924 7.924 7.874 0.050 RESID 125 (K): HA 4.147 4.147 4.600 -0.453 RESID 127 (V): HA 3.919 3.919 3.825 0.094 RESID 128 (N): HA 4.488 4.488 4.477 0.011 RESID 128 (N): CA 55.375 55.375 56.534 -1.159 RESID 128 (N): CB 38.368 38.368 38.442 -0.074 RESID 128 (N): H 8.050 8.050 8.461 -0.411 RESID 129 (E): H 8.138 8.138 8.052 0.086 RESID 130 (L): HA 4.060 4.060 3.883 0.177 RESID 130 (L): CB 42.088 42.088 41.692 0.396 RESID 131 (Q): HA 4.294 4.294 4.134 0.160 RESID 131 (Q): CA 59.095 59.095 58.956 0.140 RESID 131 (Q): CB 29.281 29.281 28.638 0.643 RESID 133 (L): HA 4.271 4.271 4.175 0.096 RESID 133 (L): CB 43.151 43.151 41.550 1.601 RESID 134 (T): HA 4.324 4.324 4.272 0.052 RESID 134 (T): CA 61.752 61.752 63.106 -1.354 RESID 134 (T): CB 70.047 70.047 70.251 -0.204 RESID 135 (A): HA 4.107 4.107 3.950 0.157 RESID 135 (A): CA 53.780 53.780 53.023 0.757 RESID 135 (A): CB 18.174 18.174 16.480 1.694 RESID 135 (A): H 8.013 8.013 7.647 0.366 RESID 136 (A): HA 4.539 4.539 4.708 -0.169 RESID 136 (A): CA 51.123 51.123 50.460 0.663 RESID 136 (A): CB 19.768 19.768 21.867 -2.099 RESID 136 (A): H 8.011 8.011 7.296 0.715 RESID 137 (E): HA 4.431 4.431 4.634 -0.203 RESID 137 (E): CB 36.243 36.243 30.599 5.644 RESID 137 (E): H 8.439 8.439 8.503 -0.064 RESID 138 (V): HA 4.882 4.882 4.526 0.356 RESID 138 (V): CA 61.220 61.220 61.196 0.024 RESID 138 (V): CB 33.585 33.585 32.437 1.148 RESID 138 (V): H 8.280 8.280 8.508 -0.228 RESID 139 (V): HA 4.221 4.221 4.486 -0.265 RESID 139 (V): CA 60.689 60.689 60.254 0.435 RESID 139 (V): CB 36.243 36.243 34.814 1.429 RESID 139 (V): H 9.055 9.055 8.275 0.780 RESID 140 (V): HA 4.622 4.622 4.592 0.030 RESID 140 (V): CA 58.563 58.563 58.592 -0.029 RESID 140 (V): CB 31.991 31.991 31.808 0.182 RESID 141 (P): HA 4.229 4.229 4.405 -0.176 RESID 141 (P): CA 63.346 63.346 62.772 0.574 RESID 141 (P): CB 31.460 31.460 32.500 -1.040 RESID 142 (R): HA 4.234 4.234 4.178 0.056 RESID 142 (R): CA 56.437 56.437 57.793 -1.356 RESID 142 (R): CB 30.928 30.928 30.029 0.899 RESID 142 (R): H 8.499 8.499 8.606 -0.107 RESID 143 (D): HA 4.410 4.410 4.605 -0.195 RESID 143 (D): CA 54.312 54.312 53.675 0.637 RESID 143 (D): CB 39.431 39.431 40.089 -0.658 RESID 143 (D): H 8.691 8.691 8.178 0.513 RESID 144 (Q): HA 4.365 4.365 4.094 0.271 RESID 144 (Q): CA 55.056 55.056 57.871 -2.815 RESID 144 (Q): CB 31.069 31.069 28.887 2.182 RESID 144 (Q): H 7.898 7.898 8.047 -0.149 RESID 145 (T): HA 4.619 4.619 4.729 -0.110 RESID 145 (T): CA 59.626 59.626 59.070 0.556 RESID 145 (T): CB 70.255 70.255 69.938 0.317 RESID 145 (T): H 8.695 8.695 7.792 0.903 RESID 146 (P): HA 4.340 4.340 4.469 -0.129 RESID 146 (P): CA 62.815 62.815 62.726 0.089 RESID 147 (D): HA 4.549 4.549 4.318 0.231 RESID 147 (D): CA 52.717 52.717 55.847 -3.130 RESID 147 (D): CB 41.026 41.026 40.674 0.352 RESID 147 (D): H 8.506 8.506 8.621 -0.115 RESID 148 (E): HA 4.170 4.170 4.078 0.092 RESID 148 (E): CA 58.563 58.563 58.375 0.188 RESID 148 (E): CB 28.271 28.271 29.621 -1.350 RESID 148 (E): H 9.159 9.159 8.234 0.925 RESID 149 (N): HA 4.936 4.936 4.670 0.266 RESID 149 (N): CA 52.717 52.717 53.175 -0.458 RESID 149 (N): CB 39.431 39.431 39.087 0.344 RESID 149 (N): H 8.364 8.364 7.753 0.611 RESID 150 (E): HA 3.771 3.771 3.979 -0.208 RESID 150 (E): CA 57.500 57.500 57.725 -0.225 RESID 150 (E): CB 27.850 27.850 27.349 0.501 RESID 150 (E): H 8.542 8.542 7.935 0.607 RESID 151 (Q): HA 5.021 5.021 5.088 -0.067 RESID 151 (Q): CA 54.843 54.843 55.033 -0.190 RESID 151 (Q): CB 31.069 31.069 33.151 -2.082 RESID 151 (Q): H 8.441 8.441 7.555 0.886 RESID 152 (V): HA 4.582 4.582 5.007 -0.425 RESID 152 (V): CA 58.563 58.563 58.150 0.413 RESID 152 (V): CB 34.117 34.117 35.652 -1.535 RESID 152 (V): H 8.999 8.999 9.299 -0.300 RESID 153 (I): HA 4.628 4.628 4.983 -0.355 RESID 153 (I): CA 61.220 61.220 60.057 1.163 RESID 153 (I): CB 40.494 40.494 40.534 -0.040 RESID 153 (I): H 8.972 8.972 8.420 0.552 RESID 154 (V): HA 4.234 4.234 4.463 -0.229 RESID 154 (V): CA 61.752 61.752 61.395 0.357 RESID 154 (V): CB 33.585 33.585 32.773 0.812 RESID 154 (V): H 8.557 8.557 9.066 -0.509 RESID 155 (K): HA 5.154 5.154 4.847 0.307 RESID 155 (K): CA 54.843 54.843 54.583 0.260 RESID 155 (K): CB 34.648 34.648 33.571 1.077 RESID 155 (K): H 8.951 8.951 8.782 0.169 RESID 156 (I): HA 5.035 5.035 5.149 -0.114 RESID 156 (I): CA 60.157 60.157 60.086 0.071 RESID 156 (I): CB 41.557 41.557 39.544 2.013 RESID 156 (I): H 9.538 9.538 8.958 0.580 RESID 157 (I): HA 5.101 5.101 4.447 0.654 RESID 157 (I): CA 60.689 60.689 60.074 0.615 RESID 157 (I): CB 40.494 40.494 39.208 1.286 RESID 157 (I): H 9.468 9.468 8.196 1.272 RESID 158 (G): CA 45.809 45.809 45.425 0.384 RESID 158 (G): H 8.236 8.236 8.196 0.040 RESID 159 (H): HA 5.545 5.545 5.651 -0.106 RESID 159 (H): CA 55.375 55.375 53.685 1.690 RESID 159 (H): CB 31.460 31.460 33.155 -1.695 RESID 159 (H): H 7.986 7.986 8.682 -0.696 RESID 160 (F): HA 3.186 3.186 3.854 -0.668 RESID 160 (F): CA 62.283 62.283 61.332 0.951 RESID 160 (F): CB 38.368 38.368 37.749 0.619 RESID 161 (Y): HA 3.440 3.440 4.028 -0.588 RESID 161 (Y): CA 62.283 62.283 61.734 0.549 RESID 161 (Y): CB 37.837 37.837 36.986 0.851 RESID 162 (A): HA 4.052 4.052 4.115 -0.063 RESID 162 (A): CA 54.843 54.843 54.514 0.329 RESID 162 (A): CB 18.705 18.705 18.375 0.330 RESID 162 (A): H 7.458 7.458 8.129 -0.671 RESID 163 (S): HA 3.832 3.832 4.113 -0.281 RESID 163 (S): CA 60.050 60.050 61.819 -1.769 RESID 163 (S): CB 63.346 63.346 63.150 0.196 RESID 163 (S): H 8.403 8.403 8.520 -0.117 RESID 164 (Q): HA 3.610 3.610 4.058 -0.448 RESID 164 (Q): CA 58.563 58.563 58.592 -0.029 RESID 164 (Q): CB 6.594 6.594 28.399 -21.805 RESID 165 (M): HA 4.048 4.048 4.187 -0.139 RESID 165 (M): CA 58.563 58.563 58.732 -0.169 RESID 165 (M): CB 31.991 31.991 32.547 -0.556 RESID 166 (A): HA 3.918 3.918 3.964 -0.046 RESID 166 (A): CB 18.076 18.076 18.182 -0.106 RESID 166 (A): H 8.208 8.208 8.396 -0.188 RESID 167 (Q): HA 3.628 3.628 3.917 -0.289 RESID 167 (Q): CA 60.157 60.157 59.579 0.578 RESID 167 (Q): H 8.393 8.393 8.672 -0.279 RESID 168 (R): HA 3.890 3.890 4.076 -0.186 RESID 168 (R): CA 53.036 53.036 58.879 -5.843 RESID 168 (R): CB 29.865 29.865 29.895 -0.030 RESID 168 (R): H 8.220 8.220 7.675 0.545 RESID 169 (K): HA 4.133 4.133 4.332 -0.199 RESID 169 (K): CA 58.563 58.563 58.703 -0.140 RESID 169 (K): CB 31.991 31.991 32.103 -0.112 RESID 169 (K): H 8.042 8.042 7.509 0.533 RESID 170 (I): HA 3.530 3.530 3.802 -0.272 RESID 170 (I): CA 65.472 65.472 63.978 1.494 RESID 170 (I): CB 36.774 36.774 37.891 -1.117 RESID 170 (I): H 8.190 8.190 8.167 0.023 RESID 171 (R): HA 3.867 3.867 3.986 -0.119 RESID 171 (R): CA 60.051 60.051 58.253 1.798 RESID 171 (R): CB 29.334 29.334 29.036 0.298 RESID 171 (R): H 7.984 7.984 7.936 0.048 RESID 172 (D): HA 4.429 4.429 4.444 -0.015 RESID 172 (D): CA 57.500 57.500 57.464 0.036 RESID 172 (D): CB 40.494 40.494 40.744 -0.250 RESID 172 (D): H 7.993 7.993 7.796 0.197 RESID 173 (I): HA 3.650 3.650 4.020 -0.370 RESID 173 (I): CA 65.472 65.472 64.090 1.382 RESID 173 (I): CB 38.368 38.368 37.529 0.839 RESID 174 (L): HA 3.895 3.895 3.948 -0.053 RESID 174 (L): CA 57.500 57.500 58.300 -0.800 RESID 174 (L): CB 41.026 41.026 40.542 0.484 RESID 174 (L): H 8.270 8.270 7.743 0.527 RESID 175 (A): HA 4.144 4.144 3.960 0.184 RESID 175 (A): CA 54.056 54.056 55.068 -1.012 RESID 175 (A): CB 18.705 18.705 18.142 0.563 RESID 175 (A): H 7.960 7.960 7.643 0.317 RESID 176 (Q): HA 4.093 4.093 4.030 0.063 RESID 176 (Q): CA 58.054 58.054 58.679 -0.625 RESID 176 (Q): CB 29.070 29.070 28.689 0.382 RESID 176 (Q): H 7.696 7.696 7.525 0.171 RESID 177 (V): HA 3.825 3.825 3.538 0.287 RESID 177 (V): CA 64.051 64.051 65.743 -1.692 RESID 177 (V): CB 32.068 32.068 30.626 1.442 RESID 177 (V): H 7.850 7.850 8.225 -0.375 RESID 179 (Q): H 7.862 7.862 8.059 -0.197 N HA C CA CB H RESID 23 (E): ----- 0.287 ----- -0.339 1.438 -0.674 RESID 24 (T): ----- 0.135 ----- 0.311 1.352 ----- RESID 25 (V): ----- 0.001 ----- 0.141 0.825 ----- RESID 26 (H): ----- -0.129 ----- -1.872 ----- ----- RESID 27 (V): ----- 0.355 ----- -0.294 0.246 0.786 RESID 28 (F): ----- 0.209 ----- 1.076 -0.761 ----- RESID 29 (I): ----- 0.157 ----- 0.372 -1.081 ----- RESID 30 (P): ----- 0.213 ----- 0.263 -0.073 ----- RESID 31 (A): ----- -0.299 ----- 0.818 -0.521 ----- RESID 32 (Q): ----- 0.084 ----- -0.622 -0.839 ----- RESID 33 (A): ----- -0.150 ----- -1.354 -0.366 ----- RESID 34 (V): ----- -0.634 ----- 1.829 -0.258 ----- RESID 35 (G): ----- ----- ----- -0.420 ----- ----- RESID 36 (A): ----- -1.428 ----- -0.457 -0.088 ----- RESID 37 (I): ----- -0.355 ----- -1.674 -1.826 ----- RESID 38 (I): ----- 0.085 ----- 0.631 0.242 ----- RESID 39 (G): ----- ----- ----- 2.764 ----- ----- RESID 40 (K): ----- 0.706 ----- 1.407 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.199 ----- RESID 44 (H): ----- -0.095 ----- ----- -2.821 ----- RESID 45 (I): ----- 0.127 ----- -0.335 -0.673 ----- RESID 46 (K): ----- 0.091 ----- 1.169 0.451 ----- RESID 47 (Q): ----- 0.027 ----- ----- ----- ----- RESID 48 (L): ----- 2.239 ----- 1.111 0.798 ----- RESID 49 (S): ----- 0.109 ----- 0.884 ----- ----- RESID 50 (R): ----- 0.069 ----- -0.425 -0.322 ----- RESID 51 (F): ----- -0.229 ----- 1.768 1.436 ----- RESID 52 (A): ----- -0.765 ----- 0.333 -0.135 0.767 RESID 53 (S): ----- ----- ----- ----- -0.053 ----- RESID 54 (A): ----- 0.342 ----- -1.966 1.200 ----- RESID 55 (S): ----- 0.035 ----- ----- 0.807 ----- RESID 56 (I): ----- 0.765 ----- -0.492 1.904 ----- RESID 57 (K): ----- 0.020 ----- 0.556 -0.267 0.131 RESID 58 (I): ----- 0.558 ----- 1.265 -0.223 ----- RESID 59 (A): ----- -0.183 ----- 1.958 -0.359 ----- RESID 62 (E): ----- 0.017 ----- 0.273 0.505 ----- RESID 63 (T): ----- 0.077 ----- -0.837 0.316 ----- RESID 64 (P): ----- -0.059 ----- 0.314 -0.086 ----- RESID 65 (D): ----- -0.033 ----- -1.019 -0.071 -0.244 RESID 66 (S): ----- ----- ----- ----- -0.249 0.100 RESID 67 (K): ----- 0.143 ----- -0.185 0.197 ----- RESID 68 (V): ----- 1.052 ----- -0.880 2.076 ----- RESID 69 (R): ----- 0.103 ----- -2.067 -0.202 ----- RESID 70 (M): ----- -1.467 ----- 0.104 1.169 ----- RESID 71 (V): ----- -0.308 ----- 0.752 ----- ----- RESID 72 (V): ----- 0.817 ----- 0.370 -0.591 ----- RESID 73 (I): ----- -0.347 ----- 1.950 -0.149 0.633 RESID 74 (T): ----- 0.714 ----- -0.851 1.585 0.242 RESID 75 (G): ----- ----- ----- 2.252 ----- ----- RESID 76 (P): ----- 0.314 ----- 1.262 -0.743 ----- RESID 77 (P): ----- -0.113 ----- 0.648 ----- ----- RESID 78 (E): ----- -0.045 ----- 0.668 -0.215 0.795 RESID 79 (A): ----- 0.213 ----- -0.333 1.981 -0.730 RESID 80 (Q): ----- -0.264 ----- -0.704 ----- ----- RESID 81 (F): ----- -0.158 ----- 0.448 0.586 0.170 RESID 82 (K): ----- 0.026 ----- 1.093 ----- ----- RESID 83 (A): ----- -0.219 ----- 0.082 0.459 ----- RESID 85 (G): ----- ----- ----- 0.736 ----- ----- RESID 86 (R): ----- -0.107 ----- -0.610 0.240 ----- RESID 87 (I): ----- -0.405 ----- 2.760 -0.169 0.238 RESID 88 (Y): ----- -0.468 ----- 1.506 0.528 -0.383 RESID 89 (G): ----- ----- ----- ----- ----- 0.087 RESID 90 (K): ----- 0.045 ----- -1.817 -0.456 ----- RESID 91 (L): ----- -0.253 ----- -0.297 -0.476 -0.039 RESID 92 (K): ----- -0.247 ----- 1.038 0.389 ----- RESID 93 (E): ----- -0.075 ----- ----- -0.188 ----- RESID 94 (E): ----- 0.025 ----- 0.209 -0.209 ----- RESID 95 (N): ----- 0.577 ----- 1.404 0.855 ----- RESID 96 (F): ----- 0.009 ----- 0.699 -0.250 ----- RESID 97 (F): ----- -0.009 ----- -0.929 1.734 ----- RESID 98 (G): ----- ----- ----- 0.533 ----- 1.853 RESID 99 (P): ----- -0.041 ----- 0.917 -0.145 ----- RESID 100 (K): ----- -0.232 ----- 1.073 0.143 0.505 RESID 101 (E): ----- -0.235 ----- 0.703 0.343 -0.125 RESID 102 (E): ----- -0.151 ----- -0.174 -0.497 -0.104 RESID 103 (V): ----- -0.407 ----- -0.056 -0.039 0.189 RESID 104 (K): ----- -0.483 ----- 1.349 2.630 -1.308 RESID 105 (L): ----- 0.321 ----- -0.653 1.300 ----- RESID 106 (E): ----- 0.250 ----- 0.836 1.921 0.099 RESID 107 (T): ----- 0.772 ----- -1.137 1.267 0.295 RESID 108 (H): ----- 0.383 ----- -1.347 2.690 ----- RESID 109 (I): ----- -0.121 ----- -0.077 -0.173 0.285 RESID 110 (R): ----- 0.371 ----- -0.254 2.781 -0.092 RESID 111 (V): ----- 0.241 ----- -0.843 -2.396 0.035 RESID 112 (P): ----- -0.064 ----- -0.268 0.179 ----- RESID 113 (A): ----- -0.162 ----- 1.023 -0.712 0.483 RESID 114 (S): ----- -0.067 ----- -0.449 ----- ----- RESID 115 (A): ----- 0.357 ----- -1.650 2.149 0.448 RESID 116 (A): ----- -0.464 ----- 0.277 -0.060 -0.572 RESID 117 (G): ----- ----- ----- -0.216 ----- ----- RESID 118 (R): ----- 0.092 ----- ----- 0.187 ----- RESID 119 (V): ----- -0.141 ----- -0.312 0.184 ----- RESID 120 (I): ----- 0.041 ----- ----- 1.472 ----- RESID 121 (G): ----- ----- ----- -2.645 ----- 0.050 RESID 125 (K): ----- -0.453 ----- ----- ----- ----- RESID 127 (V): ----- 0.094 ----- ----- ----- ----- RESID 128 (N): ----- 0.011 ----- -1.159 -0.074 -0.411 RESID 129 (E): ----- ----- ----- ----- ----- 0.086 RESID 130 (L): ----- 0.177 ----- ----- 0.396 ----- RESID 131 (Q): ----- 0.160 ----- 0.140 0.643 ----- RESID 133 (L): ----- 0.096 ----- ----- 1.601 ----- RESID 134 (T): ----- 0.052 ----- -1.354 -0.204 ----- RESID 135 (A): ----- 0.157 ----- 0.757 1.694 0.366 RESID 136 (A): ----- -0.169 ----- 0.663 -2.099 0.715 RESID 137 (E): ----- -0.203 ----- ----- 5.644 -0.064 RESID 138 (V): ----- 0.356 ----- 0.024 1.148 -0.228 RESID 139 (V): ----- -0.265 ----- 0.435 1.429 0.780 RESID 140 (V): ----- 0.030 ----- -0.029 0.182 ----- RESID 141 (P): ----- -0.176 ----- 0.574 -1.040 ----- RESID 142 (R): ----- 0.056 ----- -1.356 0.899 -0.107 RESID 143 (D): ----- -0.195 ----- 0.637 -0.658 0.513 RESID 144 (Q): ----- 0.271 ----- -2.815 2.182 -0.149 RESID 145 (T): ----- -0.110 ----- 0.556 0.317 0.903 RESID 146 (P): ----- -0.129 ----- 0.089 ----- ----- RESID 147 (D): ----- 0.231 ----- -3.130 0.352 -0.115 RESID 148 (E): ----- 0.092 ----- 0.188 -1.350 0.925 RESID 149 (N): ----- 0.266 ----- -0.458 0.344 0.611 RESID 150 (E): ----- -0.208 ----- -0.225 0.501 0.607 RESID 151 (Q): ----- -0.067 ----- -0.190 -2.082 0.886 RESID 152 (V): ----- -0.425 ----- 0.413 -1.535 -0.300 RESID 153 (I): ----- -0.355 ----- 1.163 -0.040 0.552 RESID 154 (V): ----- -0.229 ----- 0.357 0.812 -0.509 RESID 155 (K): ----- 0.307 ----- 0.260 1.077 0.169 RESID 156 (I): ----- -0.114 ----- 0.071 2.013 0.580 RESID 157 (I): ----- 0.654 ----- 0.615 1.286 1.272 RESID 158 (G): ----- ----- ----- 0.384 ----- 0.040 RESID 159 (H): ----- -0.106 ----- 1.690 -1.695 -0.696 RESID 160 (F): ----- -0.668 ----- 0.951 0.619 ----- RESID 161 (Y): ----- -0.588 ----- 0.549 0.851 ----- RESID 162 (A): ----- -0.063 ----- 0.329 0.330 -0.671 RESID 163 (S): ----- -0.281 ----- -1.769 0.196 -0.117 RESID 164 (Q): ----- -0.448 ----- -0.029 -21.805 ----- RESID 165 (M): ----- -0.139 ----- -0.169 -0.556 ----- RESID 166 (A): ----- -0.046 ----- ----- -0.106 -0.188 RESID 167 (Q): ----- -0.289 ----- 0.578 ----- -0.279 RESID 168 (R): ----- -0.186 ----- -5.843 -0.030 0.545 RESID 169 (K): ----- -0.199 ----- -0.140 -0.112 0.533 RESID 170 (I): ----- -0.272 ----- 1.494 -1.117 0.023 RESID 171 (R): ----- -0.119 ----- 1.798 0.298 0.048 RESID 172 (D): ----- -0.015 ----- 0.036 -0.250 0.197 RESID 173 (I): ----- -0.370 ----- 1.382 0.839 ----- RESID 174 (L): ----- -0.053 ----- -0.800 0.484 0.527 RESID 175 (A): ----- 0.184 ----- -1.012 0.563 0.317 RESID 176 (Q): ----- 0.063 ----- -0.625 0.382 0.171 RESID 177 (V): ----- 0.287 ----- -1.692 1.442 -0.375 RESID 179 (Q): ----- ----- ----- ----- ----- -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 152 Average Difference: -0.002 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 128 Average Difference: -0.050 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 2.300 ppm Count: 122 Average Difference: -0.138 +/- 2.305 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 69 Average Difference: -0.156 +/- 0.518 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.277 -0.125 RESID 23 (E): HA 4.576 4.576 4.517 0.059 RESID 23 (E): CA 55.105 55.105 55.342 -0.237 RESID 23 (E): CB 32.431 32.431 30.521 1.910 RESID 23 (E): H 7.926 7.926 8.552 -0.626 RESID 24 (T): HA 5.298 5.298 5.271 0.027 RESID 24 (T): CA 62.286 62.286 62.039 0.247 RESID 24 (T): CB 70.759 70.759 69.804 0.955 RESID 25 (V): HA 4.435 4.435 4.552 -0.117 RESID 25 (V): CA 60.621 60.621 61.117 -0.496 RESID 25 (V): CB 35.023 35.023 35.630 -0.608 RESID 26 (H): HA 5.539 5.539 5.506 0.033 RESID 26 (H): CA 52.142 52.142 54.092 -1.950 RESID 27 (V): HA 4.717 4.717 4.322 0.395 RESID 27 (V): CA 60.635 60.635 60.876 -0.241 RESID 27 (V): CB 35.238 35.238 33.776 1.462 RESID 27 (V): H 9.339 9.339 8.995 0.344 RESID 28 (F): HA 4.911 4.911 4.540 0.371 RESID 28 (F): CA 57.725 57.725 57.064 0.661 RESID 28 (F): CB 38.909 38.909 39.159 -0.250 RESID 29 (I): HA 4.886 4.886 4.770 0.116 RESID 29 (I): CA 57.114 57.114 56.730 0.383 RESID 29 (I): CB 38.915 38.915 40.191 -1.276 RESID 30 (P): HA 4.508 4.508 4.317 0.191 RESID 30 (P): CA 62.909 62.909 63.045 -0.136 RESID 30 (P): CB 31.841 31.841 31.494 0.347 RESID 31 (A): HA 3.593 3.593 3.956 -0.363 RESID 31 (A): CA 55.496 55.496 54.773 0.723 RESID 31 (A): CB 18.071 18.071 18.873 -0.802 RESID 32 (Q): HA 4.183 4.183 4.285 -0.102 RESID 32 (Q): CA 57.341 57.341 57.417 -0.076 RESID 32 (Q): CB 27.867 27.867 28.927 -1.060 RESID 33 (A): HA 3.958 3.958 4.458 -0.500 RESID 33 (A): CA 51.416 51.416 53.296 -1.880 RESID 33 (A): CB 19.084 19.084 19.993 -0.909 RESID 34 (V): HA 2.886 2.886 3.616 -0.730 RESID 34 (V): CA 67.342 67.342 65.597 1.744 RESID 34 (V): CB 31.522 31.522 31.695 -0.173 RESID 35 (G): CA 46.899 46.899 47.258 -0.359 RESID 36 (A): HA 2.993 2.993 4.394 -1.401 RESID 36 (A): CA 53.238 53.238 53.822 -0.584 RESID 36 (A): CB 18.247 18.247 18.311 -0.063 RESID 37 (I): HA 3.451 3.451 3.758 -0.307 RESID 37 (I): CA 60.517 60.517 62.541 -2.024 RESID 37 (I): CB 35.310 35.310 36.980 -1.669 RESID 38 (I): HA 3.889 3.889 3.812 0.077 RESID 38 (I): CA 64.581 64.581 63.758 0.823 RESID 38 (I): CB 38.840 38.840 38.719 0.120 RESID 39 (G): CA 47.152 47.152 44.650 2.502 RESID 40 (K): HA 4.580 4.580 3.927 0.653 RESID 40 (K): CA 58.370 58.370 58.767 -0.397 RESID 41 (K): CB 32.800 32.800 32.539 0.261 RESID 44 (H): HA 4.342 4.342 4.380 -0.038 RESID 44 (H): CB 27.233 27.233 30.028 -2.795 RESID 45 (I): HA 3.888 3.888 3.838 0.050 RESID 45 (I): CA 64.638 64.638 65.483 -0.845 RESID 45 (I): CB 37.250 37.250 37.941 -0.691 RESID 46 (K): HA 4.136 4.136 4.080 0.056 RESID 46 (K): CA 59.603 59.603 59.305 0.298 RESID 46 (K): CB 32.470 32.470 32.125 0.345 RESID 47 (Q): HA 4.034 4.034 4.111 -0.077 RESID 48 (L): HA 4.042 4.042 4.676 -0.634 RESID 48 (L): CA 58.085 58.085 58.264 -0.179 RESID 48 (L): CB 42.371 42.371 42.001 0.370 RESID 49 (S): HA 4.183 4.183 4.207 -0.024 RESID 49 (S): CA 61.932 61.932 61.359 0.573 RESID 50 (R): HA 4.159 4.159 4.178 -0.019 RESID 50 (R): CA 58.431 58.431 58.059 0.372 RESID 50 (R): CB 30.152 30.152 30.063 0.089 RESID 51 (F): HA 4.322 4.322 4.357 -0.035 RESID 51 (F): CA 59.819 59.819 59.793 0.026 RESID 51 (F): CB 39.525 39.525 38.691 0.834 RESID 52 (A): HA 3.763 3.763 3.748 0.015 RESID 52 (A): CA 52.378 52.378 52.256 0.122 RESID 52 (A): CB 19.378 19.378 19.373 0.005 RESID 52 (A): H 8.465 8.465 8.022 0.443 RESID 53 (S): CB 61.826 61.826 60.628 1.198 RESID 54 (A): HA 4.932 4.932 4.597 0.335 RESID 54 (A): CA 49.133 49.133 50.884 -1.751 RESID 54 (A): CB 23.398 23.398 22.251 1.147 RESID 55 (S): HA 4.766 4.766 4.823 -0.057 RESID 55 (S): CB 63.541 63.541 62.615 0.926 RESID 56 (I): HA 4.992 4.992 4.587 0.405 RESID 56 (I): CA 60.191 60.191 60.562 -0.371 RESID 56 (I): CB 40.511 40.511 39.222 1.289 RESID 57 (K): HA 4.754 4.754 4.681 0.073 RESID 57 (K): CA 54.655 54.655 54.448 0.207 RESID 57 (K): CB 36.326 36.326 36.292 0.034 RESID 57 (K): H 8.732 8.732 8.615 0.117 RESID 58 (I): HA 4.711 4.711 4.086 0.625 RESID 58 (I): CA 60.597 60.597 59.573 1.024 RESID 58 (I): CB 37.464 37.464 36.614 0.850 RESID 59 (A): HA 4.508 4.508 4.701 -0.193 RESID 59 (A): CA 51.688 51.688 49.478 2.210 RESID 59 (A): CB 18.359 18.359 18.909 -0.550 RESID 62 (E): HA 4.039 4.039 4.232 -0.193 RESID 62 (E): CA 58.958 58.958 57.924 1.034 RESID 62 (E): CB 30.430 30.430 29.975 0.455 RESID 63 (T): HA 4.786 4.786 4.734 0.052 RESID 63 (T): CA 58.498 58.498 59.227 -0.729 RESID 63 (T): CB 69.943 69.943 70.438 -0.495 RESID 64 (P): HA 4.289 4.289 4.417 -0.128 RESID 64 (P): CA 64.733 64.733 64.099 0.634 RESID 64 (P): CB 31.673 31.673 31.926 -0.253 RESID 65 (D): HA 4.640 4.640 4.621 0.019 RESID 65 (D): CA 52.859 52.859 54.562 -1.703 RESID 65 (D): CB 40.460 40.460 40.727 -0.267 RESID 65 (D): H 7.985 7.985 8.212 -0.227 RESID 66 (S): CB 63.942 63.942 63.477 0.465 RESID 66 (S): H 7.515 7.515 7.651 -0.136 RESID 67 (K): HA 4.343 4.343 4.276 0.067 RESID 67 (K): CA 57.242 57.242 55.533 1.709 RESID 67 (K): CB 32.803 32.803 31.540 1.263 RESID 68 (V): HA 5.193 5.193 4.090 1.103 RESID 68 (V): CA 58.972 58.972 60.167 -1.196 RESID 68 (V): CB 36.216 36.216 34.441 1.775 RESID 69 (R): HA 4.692 4.692 4.527 0.165 RESID 69 (R): CA 52.273 52.273 54.283 -2.010 RESID 69 (R): CB 32.761 32.761 34.179 -1.419 RESID 70 (M): HA 3.798 3.798 5.327 -1.529 RESID 70 (M): CA 55.444 55.444 54.910 0.534 RESID 70 (M): CB 36.034 36.034 34.497 1.537 RESID 71 (V): HA 4.312 4.312 4.485 -0.173 RESID 71 (V): CA 60.897 60.897 59.886 1.011 RESID 72 (V): HA 4.662 4.662 3.964 0.698 RESID 72 (V): CA 61.766 61.766 61.699 0.067 RESID 72 (V): CB 31.464 31.464 32.161 -0.697 RESID 73 (I): HA 4.933 4.933 5.279 -0.346 RESID 73 (I): CA 60.790 60.790 58.967 1.823 RESID 73 (I): CB 40.101 40.101 40.078 0.023 RESID 73 (I): H 8.981 8.981 8.533 0.448 RESID 74 (T): HA 5.630 5.630 5.091 0.539 RESID 74 (T): CA 60.813 60.813 61.199 -0.386 RESID 74 (T): CB 70.966 70.966 70.239 0.727 RESID 74 (T): H 9.227 9.227 8.875 0.352 RESID 75 (G): CA 45.032 45.032 44.031 1.001 RESID 76 (P): HA 5.169 5.169 4.892 0.277 RESID 76 (P): CA 62.448 62.448 61.321 1.127 RESID 76 (P): CB 30.567 30.567 30.750 -0.183 RESID 77 (P): HA 3.960 3.960 4.145 -0.185 RESID 77 (P): CA 67.086 67.086 66.322 0.764 RESID 78 (E): HA 4.135 4.135 4.091 0.044 RESID 78 (E): CA 59.899 59.899 59.277 0.622 RESID 78 (E): CB 29.030 29.030 29.139 -0.109 RESID 78 (E): H 9.555 9.555 8.952 0.603 RESID 79 (A): HA 4.369 4.369 4.273 0.096 RESID 79 (A): CA 54.273 54.273 54.878 -0.605 RESID 79 (A): CB 20.129 20.129 18.550 1.579 RESID 79 (A): H 7.018 7.018 7.877 -0.859 RESID 80 (Q): HA 3.782 3.782 4.043 -0.261 RESID 80 (Q): CA 58.141 58.141 58.614 -0.473 RESID 81 (F): HA 4.104 4.104 4.198 -0.094 RESID 81 (F): CA 61.409 61.409 62.633 -1.224 RESID 81 (F): CB 39.530 39.530 39.035 0.495 RESID 81 (F): H 8.005 8.005 8.261 -0.256 RESID 82 (K): HA 3.997 3.997 4.041 -0.044 RESID 82 (K): CA 60.011 60.011 58.957 1.054 RESID 83 (A): HA 3.937 3.937 3.978 -0.041 RESID 83 (A): CA 55.239 55.239 55.002 0.237 RESID 83 (A): CB 19.027 19.027 17.941 1.086 RESID 85 (G): CA 47.426 47.426 46.751 0.675 RESID 86 (R): HA 4.155 4.155 4.230 -0.075 RESID 86 (R): CA 57.053 57.053 56.728 0.325 RESID 86 (R): CB 30.173 30.173 29.746 0.427 RESID 87 (I): HA 3.484 3.484 3.792 -0.308 RESID 87 (I): CA 65.702 65.702 63.323 2.379 RESID 87 (I): CB 37.382 37.382 37.459 -0.077 RESID 87 (I): H 7.681 7.681 7.662 0.019 RESID 88 (Y): HA 3.798 3.798 4.212 -0.414 RESID 88 (Y): CA 62.987 62.987 61.673 1.314 RESID 88 (Y): CB 38.104 38.104 37.613 0.491 RESID 88 (Y): H 8.021 8.021 8.379 -0.358 RESID 89 (G): H 8.005 8.005 7.853 0.152 RESID 90 (K): HA 4.177 4.177 4.240 -0.063 RESID 90 (K): CA 57.418 57.418 57.298 0.120 RESID 90 (K): CB 31.390 31.390 31.869 -0.479 RESID 91 (L): HA 4.138 4.138 4.328 -0.190 RESID 91 (L): CA 57.805 57.805 57.831 -0.026 RESID 91 (L): CB 40.733 40.733 41.264 -0.531 RESID 91 (L): H 7.545 7.545 7.590 -0.045 RESID 92 (K): HA 4.316 4.316 4.334 -0.018 RESID 92 (K): CA 58.765 58.765 57.222 1.543 RESID 92 (K): CB 32.134 32.134 31.716 0.418 RESID 93 (E): HA 4.085 4.085 4.080 0.005 RESID 93 (E): CB 29.938 29.938 29.437 0.501 RESID 94 (E): HA 4.259 4.259 4.086 0.173 RESID 94 (E): CA 55.394 55.394 55.343 0.052 RESID 94 (E): CB 29.535 29.535 28.991 0.544 RESID 95 (N): HA 4.508 4.508 4.427 0.081 RESID 95 (N): CA 55.499 55.499 54.223 1.276 RESID 95 (N): CB 37.054 37.054 36.924 0.130 RESID 96 (F): HA 4.157 4.157 4.115 0.042 RESID 96 (F): CA 61.630 61.630 61.233 0.397 RESID 96 (F): CB 38.473 38.473 38.708 -0.235 RESID 97 (F): HA 4.551 4.551 4.789 -0.238 RESID 97 (F): CA 57.092 57.092 57.237 -0.145 RESID 97 (F): CB 41.072 41.072 38.068 3.004 RESID 98 (G): CA 44.746 44.746 44.937 -0.191 RESID 98 (G): H 8.539 8.539 7.458 1.081 RESID 99 (P): HA 4.378 4.378 4.644 -0.266 RESID 99 (P): CA 64.940 64.940 64.411 0.529 RESID 99 (P): CB 31.991 31.991 32.165 -0.174 RESID 100 (K): HA 4.359 4.359 4.222 0.137 RESID 100 (K): CA 55.906 55.906 56.666 -0.761 RESID 100 (K): CB 31.991 31.991 32.074 -0.083 RESID 100 (K): H 8.622 8.622 8.029 0.593 RESID 101 (E): HA 4.388 4.388 4.278 0.110 RESID 101 (E): CA 55.906 55.906 56.566 -0.660 RESID 101 (E): CB 32.523 32.523 30.269 2.254 RESID 101 (E): H 7.569 7.569 7.917 -0.348 RESID 102 (E): HA 4.296 4.296 4.175 0.121 RESID 102 (E): CA 55.375 55.375 56.833 -1.458 RESID 102 (E): CB 30.397 30.397 30.047 0.350 RESID 102 (E): H 8.440 8.440 8.712 -0.272 RESID 103 (V): HA 2.768 2.768 3.737 -0.969 RESID 103 (V): CA 63.346 63.346 63.312 0.034 RESID 103 (V): CB 31.991 31.991 32.289 -0.299 RESID 103 (V): H 8.552 8.552 8.407 0.145 RESID 104 (K): HA 4.614 4.614 4.646 -0.032 RESID 104 (K): CA 55.375 55.375 54.070 1.305 RESID 104 (K): CB 35.180 35.180 31.628 3.552 RESID 104 (K): H 6.924 6.924 7.951 -1.027 RESID 105 (L): HA 4.911 4.911 4.656 0.255 RESID 105 (L): CA 52.717 52.717 52.941 -0.224 RESID 105 (L): CB 45.277 45.277 44.767 0.510 RESID 106 (E): HA 4.908 4.908 4.288 0.620 RESID 106 (E): CA 57.055 57.055 56.963 0.092 RESID 106 (E): CB 32.070 32.070 29.823 2.247 RESID 106 (E): H 8.982 8.982 8.875 0.107 RESID 107 (T): HA 5.524 5.524 4.770 0.754 RESID 107 (T): CA 61.220 61.220 61.709 -0.489 RESID 107 (T): CB 71.849 71.849 70.633 1.216 RESID 107 (T): H 9.357 9.357 8.706 0.651 RESID 108 (H): HA 6.061 6.061 5.406 0.655 RESID 108 (H): CA 53.249 53.249 54.470 -1.221 RESID 108 (H): CB 35.180 35.180 31.667 3.513 RESID 109 (I): HA 4.640 4.640 4.708 -0.068 RESID 109 (I): CA 59.095 59.095 59.261 -0.166 RESID 109 (I): CB 41.026 41.026 39.046 1.980 RESID 109 (I): H 8.818 8.818 8.770 0.048 RESID 110 (R): HA 5.234 5.234 4.947 0.287 RESID 110 (R): CA 54.843 54.843 55.448 -0.605 RESID 110 (R): CB 31.991 31.991 30.035 1.956 RESID 110 (R): H 8.568 8.568 8.878 -0.310 RESID 111 (V): HA 4.874 4.874 4.894 -0.020 RESID 111 (V): CA 56.969 56.969 58.002 -1.033 RESID 111 (V): CB 33.585 33.585 33.769 -0.184 RESID 111 (V): H 8.935 8.935 8.919 0.016 RESID 112 (P): HA 4.499 4.499 4.231 0.268 RESID 112 (P): CA 63.346 63.346 63.522 -0.175 RESID 112 (P): CB 31.991 31.991 31.682 0.309 RESID 113 (A): HA 3.910 3.910 3.986 -0.076 RESID 113 (A): CA 55.906 55.906 55.404 0.502 RESID 113 (A): CB 18.174 18.174 18.545 -0.371 RESID 113 (A): H 9.220 9.220 8.033 1.187 RESID 114 (S): HA 4.210 4.210 4.341 -0.131 RESID 114 (S): CA 60.157 60.157 59.856 0.301 RESID 115 (A): HA 4.485 4.485 4.075 0.410 RESID 115 (A): CA 52.186 52.186 54.422 -2.236 RESID 115 (A): CB 20.299 20.299 18.301 1.998 RESID 115 (A): H 7.752 7.752 7.887 -0.135 RESID 116 (A): HA 3.587 3.587 4.028 -0.441 RESID 116 (A): CA 55.375 55.375 55.062 0.313 RESID 116 (A): CB 18.174 18.174 18.140 0.034 RESID 116 (A): H 7.429 7.429 7.653 -0.224 RESID 117 (G): CA 46.340 46.340 46.493 -0.153 RESID 118 (R): HA 4.177 4.177 4.362 -0.185 RESID 118 (R): CB 30.397 30.397 30.490 -0.093 RESID 119 (V): HA 3.652 3.652 3.816 -0.164 RESID 119 (V): CA 64.940 64.940 64.860 0.080 RESID 119 (V): CB 31.991 31.991 31.782 0.209 RESID 120 (I): HA 3.827 3.827 3.747 0.080 RESID 120 (I): CB 39.431 39.431 38.127 1.304 RESID 121 (G): CA 43.062 43.062 44.049 -0.987 RESID 121 (G): H 7.924 7.924 7.406 0.518 RESID 125 (K): HA 4.147 4.147 4.430 -0.283 RESID 127 (V): HA 3.919 3.919 3.698 0.221 RESID 128 (N): HA 4.488 4.488 4.359 0.129 RESID 128 (N): CA 55.375 55.375 57.022 -1.647 RESID 128 (N): CB 38.368 38.368 37.914 0.453 RESID 128 (N): H 8.050 8.050 7.729 0.321 RESID 129 (E): H 8.138 8.138 7.636 0.502 RESID 130 (L): HA 4.060 4.060 3.894 0.166 RESID 130 (L): CB 42.088 42.088 41.698 0.390 RESID 131 (Q): HA 4.294 4.294 4.236 0.058 RESID 131 (Q): CA 59.095 59.095 58.518 0.577 RESID 131 (Q): CB 29.281 29.281 28.604 0.677 RESID 133 (L): HA 4.271 4.271 4.333 -0.062 RESID 133 (L): CB 43.151 43.151 42.215 0.936 RESID 134 (T): HA 4.324 4.324 4.169 0.155 RESID 134 (T): CA 61.752 61.752 63.411 -1.659 RESID 134 (T): CB 70.047 70.047 70.444 -0.397 RESID 135 (A): HA 4.107 4.107 3.982 0.125 RESID 135 (A): CA 53.780 53.780 52.917 0.863 RESID 135 (A): CB 18.174 18.174 16.854 1.320 RESID 135 (A): H 8.013 8.013 7.637 0.376 RESID 136 (A): HA 4.539 4.539 4.622 -0.083 RESID 136 (A): CA 51.123 51.123 50.510 0.613 RESID 136 (A): CB 19.768 19.768 21.764 -1.996 RESID 136 (A): H 8.011 8.011 7.290 0.721 RESID 137 (E): HA 4.431 4.431 4.591 -0.160 RESID 137 (E): CB 36.243 36.243 31.165 5.078 RESID 137 (E): H 8.439 8.439 8.539 -0.100 RESID 138 (V): HA 4.882 4.882 4.474 0.408 RESID 138 (V): CA 61.220 61.220 61.712 -0.492 RESID 138 (V): CB 33.585 33.585 32.293 1.292 RESID 138 (V): H 8.280 8.280 8.718 -0.438 RESID 139 (V): HA 4.221 4.221 4.481 -0.260 RESID 139 (V): CA 60.689 60.689 59.751 0.938 RESID 139 (V): CB 36.243 36.243 35.884 0.359 RESID 139 (V): H 9.055 9.055 8.886 0.169 RESID 140 (V): HA 4.622 4.622 4.701 -0.079 RESID 140 (V): CA 58.563 58.563 57.239 1.324 RESID 140 (V): CB 31.991 31.991 35.385 -3.394 RESID 141 (P): HA 4.229 4.229 4.487 -0.258 RESID 141 (P): CA 63.346 63.346 63.215 0.131 RESID 141 (P): CB 31.460 31.460 32.194 -0.734 RESID 142 (R): HA 4.234 4.234 4.282 -0.048 RESID 142 (R): CA 56.437 56.437 57.234 -0.797 RESID 142 (R): CB 30.928 30.928 29.558 1.371 RESID 142 (R): H 8.499 8.499 8.661 -0.162 RESID 143 (D): HA 4.410 4.410 4.700 -0.290 RESID 143 (D): CA 54.312 54.312 54.139 0.173 RESID 143 (D): CB 39.431 39.431 40.756 -1.325 RESID 143 (D): H 8.691 8.691 8.047 0.644 RESID 144 (Q): HA 4.365 4.365 4.516 -0.151 RESID 144 (Q): CA 55.056 55.056 55.318 -0.262 RESID 144 (Q): CB 31.069 31.069 29.186 1.883 RESID 144 (Q): H 7.898 7.898 7.493 0.405 RESID 145 (T): HA 4.619 4.619 4.587 0.032 RESID 145 (T): CA 59.626 59.626 60.617 -0.991 RESID 145 (T): CB 70.255 70.255 68.947 1.308 RESID 145 (T): H 8.695 8.695 8.207 0.488 RESID 146 (P): HA 4.340 4.340 4.750 -0.410 RESID 146 (P): CA 62.815 62.815 62.402 0.413 RESID 147 (D): HA 4.549 4.549 4.335 0.214 RESID 147 (D): CA 52.717 52.717 56.090 -3.373 RESID 147 (D): CB 41.026 41.026 41.002 0.024 RESID 147 (D): H 8.506 8.506 8.622 -0.116 RESID 148 (E): HA 4.170 4.170 4.122 0.048 RESID 148 (E): CA 58.563 58.563 58.301 0.262 RESID 148 (E): CB 28.271 28.271 29.696 -1.425 RESID 148 (E): H 9.159 9.159 8.157 1.002 RESID 149 (N): HA 4.936 4.936 4.750 0.186 RESID 149 (N): CA 52.717 52.717 52.995 -0.278 RESID 149 (N): CB 39.431 39.431 39.739 -0.307 RESID 149 (N): H 8.364 8.364 7.621 0.743 RESID 150 (E): HA 3.771 3.771 3.955 -0.184 RESID 150 (E): CA 57.500 57.500 57.647 -0.147 RESID 150 (E): CB 27.850 27.850 27.185 0.665 RESID 150 (E): H 8.542 8.542 7.742 0.800 RESID 151 (Q): HA 5.021 5.021 5.066 -0.045 RESID 151 (Q): CA 54.843 54.843 55.013 -0.170 RESID 151 (Q): CB 31.069 31.069 32.363 -1.294 RESID 151 (Q): H 8.441 8.441 7.663 0.778 RESID 152 (V): HA 4.582 4.582 4.578 0.004 RESID 152 (V): CA 58.563 58.563 58.491 0.072 RESID 152 (V): CB 34.117 34.117 34.763 -0.646 RESID 152 (V): H 8.999 8.999 9.214 -0.215 RESID 153 (I): HA 4.628 4.628 4.614 0.014 RESID 153 (I): CA 61.220 61.220 60.069 1.151 RESID 153 (I): CB 40.494 40.494 40.292 0.202 RESID 153 (I): H 8.972 8.972 8.192 0.780 RESID 154 (V): HA 4.234 4.234 4.432 -0.198 RESID 154 (V): CA 61.752 61.752 59.962 1.790 RESID 154 (V): CB 33.585 33.585 33.227 0.358 RESID 154 (V): H 8.557 8.557 8.753 -0.196 RESID 155 (K): HA 5.154 5.154 5.124 0.030 RESID 155 (K): CA 54.843 54.843 54.758 0.085 RESID 155 (K): CB 34.648 34.648 33.446 1.202 RESID 155 (K): H 8.951 8.951 9.013 -0.062 RESID 156 (I): HA 5.035 5.035 5.143 -0.108 RESID 156 (I): CA 60.157 60.157 60.304 -0.147 RESID 156 (I): CB 41.557 41.557 39.225 2.332 RESID 156 (I): H 9.538 9.538 8.927 0.611 RESID 157 (I): HA 5.101 5.101 4.540 0.560 RESID 157 (I): CA 60.689 60.689 59.774 0.915 RESID 157 (I): CB 40.494 40.494 39.520 0.974 RESID 157 (I): H 9.468 9.468 8.603 0.865 RESID 158 (G): CA 45.809 45.809 45.166 0.643 RESID 158 (G): H 8.236 8.236 8.240 -0.004 RESID 159 (H): HA 5.545 5.545 5.094 0.451 RESID 159 (H): CA 55.375 55.375 53.932 1.443 RESID 159 (H): CB 31.460 31.460 31.348 0.112 RESID 159 (H): H 7.986 7.986 8.190 -0.204 RESID 160 (F): HA 3.186 3.186 3.124 0.062 RESID 160 (F): CA 62.283 62.283 60.646 1.637 RESID 160 (F): CB 38.368 38.368 37.056 1.312 RESID 161 (Y): HA 3.440 3.440 3.969 -0.529 RESID 161 (Y): CA 62.283 62.283 60.991 1.292 RESID 161 (Y): CB 37.837 37.837 36.906 0.931 RESID 162 (A): HA 4.052 4.052 3.899 0.153 RESID 162 (A): CA 54.843 54.843 54.290 0.553 RESID 162 (A): CB 18.705 18.705 17.929 0.776 RESID 162 (A): H 7.458 7.458 7.560 -0.102 RESID 163 (S): HA 3.832 3.832 3.985 -0.153 RESID 163 (S): CA 60.050 60.050 61.521 -1.471 RESID 163 (S): CB 63.346 63.346 63.119 0.227 RESID 163 (S): H 8.403 8.403 8.125 0.278 RESID 164 (Q): HA 3.610 3.610 4.098 -0.488 RESID 164 (Q): CA 58.563 58.563 58.455 0.108 RESID 164 (Q): CB 6.594 6.594 27.907 -21.313 RESID 165 (M): HA 4.048 4.048 4.294 -0.246 RESID 165 (M): CA 58.563 58.563 57.834 0.729 RESID 165 (M): CB 31.991 31.991 32.694 -0.703 RESID 166 (A): HA 3.918 3.918 3.950 -0.032 RESID 166 (A): CB 18.076 18.076 18.285 -0.209 RESID 166 (A): H 8.208 8.208 8.058 0.150 RESID 167 (Q): HA 3.628 3.628 3.914 -0.286 RESID 167 (Q): CA 60.157 60.157 59.682 0.475 RESID 167 (Q): H 8.393 8.393 8.698 -0.305 RESID 168 (R): HA 3.890 3.890 4.121 -0.231 RESID 168 (R): CA 53.036 53.036 58.714 -5.678 RESID 168 (R): CB 29.865 29.865 29.819 0.046 RESID 168 (R): H 8.220 8.220 7.660 0.560 RESID 169 (K): HA 4.133 4.133 4.311 -0.177 RESID 169 (K): CA 58.563 58.563 58.888 -0.325 RESID 169 (K): CB 31.991 31.991 32.047 -0.056 RESID 169 (K): H 8.042 8.042 7.550 0.492 RESID 170 (I): HA 3.530 3.530 3.797 -0.267 RESID 170 (I): CA 65.472 65.472 63.701 1.771 RESID 170 (I): CB 36.774 36.774 37.818 -1.044 RESID 170 (I): H 8.190 8.190 8.389 -0.199 RESID 171 (R): HA 3.867 3.867 3.955 -0.088 RESID 171 (R): CA 60.051 60.051 58.775 1.276 RESID 171 (R): CB 29.334 29.334 29.123 0.210 RESID 171 (R): H 7.984 7.984 8.261 -0.277 RESID 172 (D): HA 4.429 4.429 4.467 -0.038 RESID 172 (D): CA 57.500 57.500 57.483 0.017 RESID 172 (D): CB 40.494 40.494 40.980 -0.486 RESID 172 (D): H 7.993 7.993 7.956 0.037 RESID 173 (I): HA 3.650 3.650 3.900 -0.250 RESID 173 (I): CA 65.472 65.472 63.785 1.687 RESID 173 (I): CB 38.368 38.368 37.506 0.862 RESID 174 (L): HA 3.895 3.895 4.034 -0.139 RESID 174 (L): CA 57.500 57.500 57.864 -0.364 RESID 174 (L): CB 41.026 41.026 40.767 0.259 RESID 174 (L): H 8.270 8.270 7.845 0.425 RESID 175 (A): HA 4.144 4.144 3.976 0.168 RESID 175 (A): CA 54.056 54.056 55.118 -1.062 RESID 175 (A): CB 18.705 18.705 18.157 0.548 RESID 175 (A): H 7.960 7.960 7.820 0.140 RESID 176 (Q): HA 4.093 4.093 4.026 0.067 RESID 176 (Q): CA 58.054 58.054 58.592 -0.538 RESID 176 (Q): CB 29.070 29.070 28.598 0.472 RESID 176 (Q): H 7.696 7.696 7.656 0.040 RESID 177 (V): HA 3.825 3.825 3.609 0.216 RESID 177 (V): CA 64.051 64.051 66.813 -2.762 RESID 177 (V): CB 32.068 32.068 31.301 0.767 RESID 177 (V): H 7.850 7.850 7.518 0.332 RESID 179 (Q): H 7.862 7.862 8.194 -0.332 N HA C CA CB H RESID 23 (E): ----- 0.059 ----- -0.237 1.910 -0.626 RESID 24 (T): ----- 0.027 ----- 0.247 0.955 ----- RESID 25 (V): ----- -0.117 ----- -0.496 -0.608 ----- RESID 26 (H): ----- 0.033 ----- -1.950 ----- ----- RESID 27 (V): ----- 0.395 ----- -0.241 1.462 0.344 RESID 28 (F): ----- 0.371 ----- 0.661 -0.250 ----- RESID 29 (I): ----- 0.116 ----- 0.383 -1.276 ----- RESID 30 (P): ----- 0.191 ----- -0.136 0.347 ----- RESID 31 (A): ----- -0.363 ----- 0.723 -0.802 ----- RESID 32 (Q): ----- -0.102 ----- -0.076 -1.060 ----- RESID 33 (A): ----- -0.500 ----- -1.880 -0.909 ----- RESID 34 (V): ----- -0.730 ----- 1.744 -0.173 ----- RESID 35 (G): ----- ----- ----- -0.359 ----- ----- RESID 36 (A): ----- -1.401 ----- -0.584 -0.063 ----- RESID 37 (I): ----- -0.307 ----- -2.024 -1.669 ----- RESID 38 (I): ----- 0.077 ----- 0.823 0.120 ----- RESID 39 (G): ----- ----- ----- 2.502 ----- ----- RESID 40 (K): ----- 0.653 ----- -0.397 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.261 ----- RESID 44 (H): ----- -0.038 ----- ----- -2.795 ----- RESID 45 (I): ----- 0.050 ----- -0.845 -0.691 ----- RESID 46 (K): ----- 0.056 ----- 0.298 0.345 ----- RESID 47 (Q): ----- -0.077 ----- ----- ----- ----- RESID 48 (L): ----- -0.634 ----- -0.179 0.370 ----- RESID 49 (S): ----- -0.024 ----- 0.573 ----- ----- RESID 50 (R): ----- -0.019 ----- 0.372 0.089 ----- RESID 51 (F): ----- -0.035 ----- 0.026 0.834 ----- RESID 52 (A): ----- 0.015 ----- 0.122 0.005 0.443 RESID 53 (S): ----- ----- ----- ----- 1.198 ----- RESID 54 (A): ----- 0.335 ----- -1.751 1.147 ----- RESID 55 (S): ----- -0.057 ----- ----- 0.926 ----- RESID 56 (I): ----- 0.405 ----- -0.371 1.289 ----- RESID 57 (K): ----- 0.073 ----- 0.207 0.034 0.117 RESID 58 (I): ----- 0.625 ----- 1.024 0.850 ----- RESID 59 (A): ----- -0.193 ----- 2.210 -0.550 ----- RESID 62 (E): ----- -0.193 ----- 1.034 0.455 ----- RESID 63 (T): ----- 0.052 ----- -0.729 -0.495 ----- RESID 64 (P): ----- -0.128 ----- 0.634 -0.253 ----- RESID 65 (D): ----- 0.019 ----- -1.703 -0.267 -0.227 RESID 66 (S): ----- ----- ----- ----- 0.465 -0.136 RESID 67 (K): ----- 0.067 ----- 1.709 1.263 ----- RESID 68 (V): ----- 1.103 ----- -1.196 1.775 ----- RESID 69 (R): ----- 0.165 ----- -2.010 -1.419 ----- RESID 70 (M): ----- -1.529 ----- 0.534 1.537 ----- RESID 71 (V): ----- -0.173 ----- 1.011 ----- ----- RESID 72 (V): ----- 0.698 ----- 0.067 -0.697 ----- RESID 73 (I): ----- -0.346 ----- 1.823 0.023 0.448 RESID 74 (T): ----- 0.539 ----- -0.386 0.727 0.352 RESID 75 (G): ----- ----- ----- 1.001 ----- ----- RESID 76 (P): ----- 0.277 ----- 1.127 -0.183 ----- RESID 77 (P): ----- -0.185 ----- 0.764 ----- ----- RESID 78 (E): ----- 0.044 ----- 0.622 -0.109 0.603 RESID 79 (A): ----- 0.096 ----- -0.605 1.579 -0.859 RESID 80 (Q): ----- -0.261 ----- -0.473 ----- ----- RESID 81 (F): ----- -0.094 ----- -1.224 0.495 -0.256 RESID 82 (K): ----- -0.044 ----- 1.054 ----- ----- RESID 83 (A): ----- -0.041 ----- 0.237 1.086 ----- RESID 85 (G): ----- ----- ----- 0.675 ----- ----- RESID 86 (R): ----- -0.075 ----- 0.325 0.427 ----- RESID 87 (I): ----- -0.308 ----- 2.379 -0.077 0.019 RESID 88 (Y): ----- -0.414 ----- 1.314 0.491 -0.358 RESID 89 (G): ----- ----- ----- ----- ----- 0.152 RESID 90 (K): ----- -0.063 ----- 0.120 -0.479 ----- RESID 91 (L): ----- -0.190 ----- -0.026 -0.531 -0.045 RESID 92 (K): ----- -0.018 ----- 1.543 0.418 ----- RESID 93 (E): ----- 0.005 ----- ----- 0.501 ----- RESID 94 (E): ----- 0.173 ----- 0.052 0.544 ----- RESID 95 (N): ----- 0.081 ----- 1.276 0.130 ----- RESID 96 (F): ----- 0.042 ----- 0.397 -0.235 ----- RESID 97 (F): ----- -0.238 ----- -0.145 3.004 ----- RESID 98 (G): ----- ----- ----- -0.191 ----- 1.081 RESID 99 (P): ----- -0.266 ----- 0.529 -0.174 ----- RESID 100 (K): ----- 0.137 ----- -0.761 -0.083 0.593 RESID 101 (E): ----- 0.110 ----- -0.660 2.254 -0.348 RESID 102 (E): ----- 0.121 ----- -1.458 0.350 -0.272 RESID 103 (V): ----- -0.969 ----- 0.034 -0.299 0.145 RESID 104 (K): ----- -0.032 ----- 1.305 3.552 -1.027 RESID 105 (L): ----- 0.255 ----- -0.224 0.510 ----- RESID 106 (E): ----- 0.620 ----- 0.092 2.247 0.107 RESID 107 (T): ----- 0.754 ----- -0.489 1.216 0.651 RESID 108 (H): ----- 0.655 ----- -1.221 3.513 ----- RESID 109 (I): ----- -0.068 ----- -0.166 1.980 0.048 RESID 110 (R): ----- 0.287 ----- -0.605 1.956 -0.310 RESID 111 (V): ----- -0.020 ----- -1.033 -0.184 0.016 RESID 112 (P): ----- 0.268 ----- -0.175 0.309 ----- RESID 113 (A): ----- -0.076 ----- 0.502 -0.371 1.187 RESID 114 (S): ----- -0.131 ----- 0.301 ----- ----- RESID 115 (A): ----- 0.410 ----- -2.236 1.998 -0.135 RESID 116 (A): ----- -0.441 ----- 0.313 0.034 -0.224 RESID 117 (G): ----- ----- ----- -0.153 ----- ----- RESID 118 (R): ----- -0.185 ----- ----- -0.093 ----- RESID 119 (V): ----- -0.164 ----- 0.080 0.209 ----- RESID 120 (I): ----- 0.080 ----- ----- 1.304 ----- RESID 121 (G): ----- ----- ----- -0.987 ----- 0.518 RESID 125 (K): ----- -0.283 ----- ----- ----- ----- RESID 127 (V): ----- 0.221 ----- ----- ----- ----- RESID 128 (N): ----- 0.129 ----- -1.647 0.453 0.321 RESID 129 (E): ----- ----- ----- ----- ----- 0.502 RESID 130 (L): ----- 0.166 ----- ----- 0.390 ----- RESID 131 (Q): ----- 0.058 ----- 0.577 0.677 ----- RESID 133 (L): ----- -0.062 ----- ----- 0.936 ----- RESID 134 (T): ----- 0.155 ----- -1.659 -0.397 ----- RESID 135 (A): ----- 0.125 ----- 0.863 1.320 0.376 RESID 136 (A): ----- -0.083 ----- 0.613 -1.996 0.721 RESID 137 (E): ----- -0.160 ----- ----- 5.078 -0.100 RESID 138 (V): ----- 0.408 ----- -0.492 1.292 -0.438 RESID 139 (V): ----- -0.260 ----- 0.938 0.359 0.169 RESID 140 (V): ----- -0.079 ----- 1.324 -3.394 ----- RESID 141 (P): ----- -0.258 ----- 0.131 -0.734 ----- RESID 142 (R): ----- -0.048 ----- -0.797 1.371 -0.162 RESID 143 (D): ----- -0.290 ----- 0.173 -1.325 0.644 RESID 144 (Q): ----- -0.151 ----- -0.262 1.883 0.405 RESID 145 (T): ----- 0.032 ----- -0.991 1.308 0.488 RESID 146 (P): ----- -0.410 ----- 0.413 ----- ----- RESID 147 (D): ----- 0.214 ----- -3.373 0.024 -0.116 RESID 148 (E): ----- 0.048 ----- 0.262 -1.425 1.002 RESID 149 (N): ----- 0.186 ----- -0.278 -0.307 0.743 RESID 150 (E): ----- -0.184 ----- -0.147 0.665 0.800 RESID 151 (Q): ----- -0.045 ----- -0.170 -1.294 0.778 RESID 152 (V): ----- 0.004 ----- 0.072 -0.646 -0.215 RESID 153 (I): ----- 0.014 ----- 1.151 0.202 0.780 RESID 154 (V): ----- -0.198 ----- 1.790 0.358 -0.196 RESID 155 (K): ----- 0.030 ----- 0.085 1.202 -0.062 RESID 156 (I): ----- -0.108 ----- -0.147 2.332 0.611 RESID 157 (I): ----- 0.560 ----- 0.915 0.974 0.865 RESID 158 (G): ----- ----- ----- 0.643 ----- -0.004 RESID 159 (H): ----- 0.451 ----- 1.443 0.112 -0.204 RESID 160 (F): ----- 0.062 ----- 1.637 1.312 ----- RESID 161 (Y): ----- -0.529 ----- 1.292 0.931 ----- RESID 162 (A): ----- 0.153 ----- 0.553 0.776 -0.102 RESID 163 (S): ----- -0.153 ----- -1.471 0.227 0.278 RESID 164 (Q): ----- -0.488 ----- 0.108 -21.313 ----- RESID 165 (M): ----- -0.246 ----- 0.729 -0.703 ----- RESID 166 (A): ----- -0.032 ----- ----- -0.209 0.150 RESID 167 (Q): ----- -0.286 ----- 0.475 ----- -0.305 RESID 168 (R): ----- -0.231 ----- -5.678 0.046 0.560 RESID 169 (K): ----- -0.177 ----- -0.325 -0.056 0.492 RESID 170 (I): ----- -0.267 ----- 1.771 -1.044 -0.199 RESID 171 (R): ----- -0.088 ----- 1.276 0.210 -0.277 RESID 172 (D): ----- -0.038 ----- 0.017 -0.486 0.037 RESID 173 (I): ----- -0.250 ----- 1.687 0.862 ----- RESID 174 (L): ----- -0.139 ----- -0.364 0.259 0.425 RESID 175 (A): ----- 0.168 ----- -1.062 0.548 0.140 RESID 176 (Q): ----- 0.067 ----- -0.538 0.472 0.040 RESID 177 (V): ----- 0.216 ----- -2.762 0.767 0.332 RESID 179 (Q): ----- ----- ----- ----- ----- -0.332 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 152 Average Difference: 0.004 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 128 Average Difference: -0.025 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 122 Average Difference: -0.194 +/- 2.285 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 69 Average Difference: -0.157 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.039 0.113 RESID 23 (E): HA 4.576 4.576 4.378 0.198 RESID 23 (E): CA 55.105 55.105 55.638 -0.533 RESID 23 (E): CB 32.431 32.431 31.633 0.798 RESID 23 (E): H 7.926 7.926 8.295 -0.369 RESID 24 (T): HA 5.298 5.298 5.550 -0.252 RESID 24 (T): CA 62.286 62.286 61.541 0.745 RESID 24 (T): CB 70.759 70.759 69.768 0.991 RESID 25 (V): HA 4.435 4.435 4.514 -0.079 RESID 25 (V): CA 60.621 60.621 60.488 0.133 RESID 25 (V): CB 35.023 35.023 35.394 -0.371 RESID 26 (H): HA 5.539 5.539 5.381 0.158 RESID 26 (H): CA 52.142 52.142 54.105 -1.963 RESID 27 (V): HA 4.717 4.717 4.134 0.583 RESID 27 (V): CA 60.635 60.635 62.254 -1.619 RESID 27 (V): CB 35.238 35.238 32.796 2.442 RESID 27 (V): H 9.339 9.339 9.079 0.260 RESID 28 (F): HA 4.911 4.911 4.580 0.331 RESID 28 (F): CA 57.725 57.725 56.738 0.987 RESID 28 (F): CB 38.909 38.909 40.194 -1.285 RESID 29 (I): HA 4.886 4.886 4.706 0.180 RESID 29 (I): CA 57.114 57.114 57.014 0.100 RESID 29 (I): CB 38.915 38.915 40.266 -1.351 RESID 30 (P): HA 4.508 4.508 4.326 0.182 RESID 30 (P): CA 62.909 62.909 62.889 0.021 RESID 30 (P): CB 31.841 31.841 31.703 0.138 RESID 31 (A): HA 3.593 3.593 3.891 -0.298 RESID 31 (A): CA 55.496 55.496 54.904 0.591 RESID 31 (A): CB 18.071 18.071 18.714 -0.643 RESID 32 (Q): HA 4.183 4.183 4.084 0.099 RESID 32 (Q): CA 57.341 57.341 58.243 -0.902 RESID 32 (Q): CB 27.867 27.867 28.622 -0.755 RESID 33 (A): HA 3.958 3.958 4.563 -0.605 RESID 33 (A): CA 51.416 51.416 53.612 -2.196 RESID 33 (A): CB 19.084 19.084 20.250 -1.166 RESID 34 (V): HA 2.886 2.886 3.625 -0.739 RESID 34 (V): CA 67.342 67.342 65.228 2.114 RESID 34 (V): CB 31.522 31.522 31.341 0.181 RESID 35 (G): CA 46.899 46.899 47.197 -0.298 RESID 36 (A): HA 2.993 2.993 4.341 -1.348 RESID 36 (A): CA 53.238 53.238 53.835 -0.597 RESID 36 (A): CB 18.247 18.247 18.436 -0.189 RESID 37 (I): HA 3.451 3.451 3.767 -0.316 RESID 37 (I): CA 60.517 60.517 62.383 -1.866 RESID 37 (I): CB 35.310 35.310 36.891 -1.581 RESID 38 (I): HA 3.889 3.889 3.782 0.107 RESID 38 (I): CA 64.581 64.581 63.650 0.931 RESID 38 (I): CB 38.840 38.840 38.353 0.487 RESID 39 (G): CA 47.152 47.152 44.103 3.049 RESID 40 (K): HA 4.580 4.580 4.167 0.413 RESID 40 (K): CA 58.370 58.370 57.178 1.192 RESID 41 (K): CB 32.800 32.800 30.592 2.208 RESID 44 (H): HA 4.342 4.342 4.278 0.064 RESID 44 (H): CB 27.233 27.233 29.760 -2.527 RESID 45 (I): HA 3.888 3.888 3.780 0.108 RESID 45 (I): CA 64.638 64.638 64.998 -0.360 RESID 45 (I): CB 37.250 37.250 38.023 -0.772 RESID 46 (K): HA 4.136 4.136 4.109 0.027 RESID 46 (K): CA 59.603 59.603 57.517 2.086 RESID 46 (K): CB 32.470 32.470 31.697 0.773 RESID 47 (Q): HA 4.034 4.034 4.027 0.007 RESID 48 (L): HA 4.042 4.042 3.219 0.823 RESID 48 (L): CA 58.085 58.085 57.516 0.569 RESID 48 (L): CB 42.371 42.371 40.857 1.514 RESID 49 (S): HA 4.183 4.183 4.099 0.084 RESID 49 (S): CA 61.932 61.932 60.703 1.229 RESID 50 (R): HA 4.159 4.159 4.070 0.089 RESID 50 (R): CA 58.431 58.431 58.665 -0.234 RESID 50 (R): CB 30.152 30.152 30.541 -0.389 RESID 51 (F): HA 4.322 4.322 4.564 -0.242 RESID 51 (F): CA 59.819 59.819 58.636 1.183 RESID 51 (F): CB 39.525 39.525 38.489 1.036 RESID 52 (A): HA 3.763 3.763 4.416 -0.653 RESID 52 (A): CA 52.378 52.378 51.893 0.485 RESID 52 (A): CB 19.378 19.378 19.237 0.141 RESID 52 (A): H 8.465 8.465 7.259 1.206 RESID 53 (S): CB 61.826 61.826 62.144 -0.318 RESID 54 (A): HA 4.932 4.932 4.658 0.274 RESID 54 (A): CA 49.133 49.133 50.544 -1.411 RESID 54 (A): CB 23.398 23.398 21.511 1.887 RESID 55 (S): HA 4.766 4.766 4.559 0.207 RESID 55 (S): CB 63.541 63.541 62.649 0.892 RESID 56 (I): HA 4.992 4.992 4.121 0.871 RESID 56 (I): CA 60.191 60.191 60.815 -0.624 RESID 56 (I): CB 40.511 40.511 38.539 1.972 RESID 57 (K): HA 4.754 4.754 4.682 0.072 RESID 57 (K): CA 54.655 54.655 54.967 -0.312 RESID 57 (K): CB 36.326 36.326 37.068 -0.742 RESID 57 (K): H 8.732 8.732 8.228 0.504 RESID 58 (I): HA 4.711 4.711 4.236 0.475 RESID 58 (I): CA 60.597 60.597 59.324 1.273 RESID 58 (I): CB 37.464 37.464 38.270 -0.806 RESID 59 (A): HA 4.508 4.508 4.785 -0.277 RESID 59 (A): CA 51.688 51.688 49.213 2.475 RESID 59 (A): CB 18.359 18.359 18.873 -0.514 RESID 62 (E): HA 4.039 4.039 4.209 -0.170 RESID 62 (E): CA 58.958 58.958 58.170 0.787 RESID 62 (E): CB 30.430 30.430 29.702 0.728 RESID 63 (T): HA 4.786 4.786 4.715 0.071 RESID 63 (T): CA 58.498 58.498 58.542 -0.044 RESID 63 (T): CB 69.943 69.943 69.303 0.640 RESID 64 (P): HA 4.289 4.289 4.414 -0.125 RESID 64 (P): CA 64.733 64.733 64.039 0.694 RESID 64 (P): CB 31.673 31.673 31.988 -0.315 RESID 65 (D): HA 4.640 4.640 4.707 -0.067 RESID 65 (D): CA 52.859 52.859 53.383 -0.524 RESID 65 (D): CB 40.460 40.460 40.871 -0.411 RESID 65 (D): H 7.985 7.985 8.170 -0.185 RESID 66 (S): CB 63.942 63.942 63.824 0.118 RESID 66 (S): H 7.515 7.515 7.514 0.001 RESID 67 (K): HA 4.343 4.343 4.257 0.086 RESID 67 (K): CA 57.242 57.242 56.528 0.714 RESID 67 (K): CB 32.803 32.803 32.705 0.098 RESID 68 (V): HA 5.193 5.193 4.259 0.934 RESID 68 (V): CA 58.972 58.972 59.896 -0.924 RESID 68 (V): CB 36.216 36.216 33.664 2.552 RESID 69 (R): HA 4.692 4.692 4.610 0.082 RESID 69 (R): CA 52.273 52.273 54.539 -2.266 RESID 69 (R): CB 32.761 32.761 35.077 -2.316 RESID 70 (M): HA 3.798 3.798 5.515 -1.717 RESID 70 (M): CA 55.444 55.444 54.571 0.873 RESID 70 (M): CB 36.034 36.034 35.587 0.447 RESID 71 (V): HA 4.312 4.312 4.330 -0.018 RESID 71 (V): CA 60.897 60.897 61.396 -0.499 RESID 72 (V): HA 4.662 4.662 4.690 -0.028 RESID 72 (V): CA 61.766 61.766 59.050 2.716 RESID 72 (V): CB 31.464 31.464 32.865 -1.401 RESID 73 (I): HA 4.933 4.933 5.356 -0.423 RESID 73 (I): CA 60.790 60.790 58.428 2.361 RESID 73 (I): CB 40.101 40.101 41.216 -1.115 RESID 73 (I): H 8.981 8.981 8.560 0.421 RESID 74 (T): HA 5.630 5.630 5.325 0.305 RESID 74 (T): CA 60.813 60.813 61.230 -0.417 RESID 74 (T): CB 70.966 70.966 69.857 1.109 RESID 74 (T): H 9.227 9.227 8.632 0.595 RESID 75 (G): CA 45.032 45.032 43.910 1.122 RESID 76 (P): HA 5.169 5.169 5.155 0.014 RESID 76 (P): CA 62.448 62.448 61.012 1.436 RESID 76 (P): CB 30.567 30.567 31.212 -0.645 RESID 77 (P): HA 3.960 3.960 4.149 -0.189 RESID 77 (P): CA 67.086 67.086 65.926 1.160 RESID 78 (E): HA 4.135 4.135 4.143 -0.008 RESID 78 (E): CA 59.899 59.899 59.211 0.688 RESID 78 (E): CB 29.030 29.030 29.183 -0.153 RESID 78 (E): H 9.555 9.555 8.560 0.995 RESID 79 (A): HA 4.369 4.369 4.213 0.156 RESID 79 (A): CA 54.273 54.273 54.553 -0.280 RESID 79 (A): CB 20.129 20.129 18.114 2.015 RESID 79 (A): H 7.018 7.018 7.808 -0.790 RESID 80 (Q): HA 3.782 3.782 4.019 -0.237 RESID 80 (Q): CA 58.141 58.141 59.286 -1.145 RESID 81 (F): HA 4.104 4.104 4.226 -0.122 RESID 81 (F): CA 61.409 61.409 60.607 0.802 RESID 81 (F): CB 39.530 39.530 38.951 0.579 RESID 81 (F): H 8.005 8.005 7.858 0.147 RESID 82 (K): HA 3.997 3.997 3.817 0.180 RESID 82 (K): CA 60.011 60.011 59.668 0.343 RESID 83 (A): HA 3.937 3.937 4.127 -0.190 RESID 83 (A): CA 55.239 55.239 54.992 0.247 RESID 83 (A): CB 19.027 19.027 18.560 0.467 RESID 85 (G): CA 47.426 47.426 46.434 0.992 RESID 86 (R): HA 4.155 4.155 4.167 -0.012 RESID 86 (R): CA 57.053 57.053 57.252 -0.199 RESID 86 (R): CB 30.173 30.173 29.809 0.364 RESID 87 (I): HA 3.484 3.484 3.821 -0.337 RESID 87 (I): CA 65.702 65.702 63.123 2.579 RESID 87 (I): CB 37.382 37.382 37.333 0.049 RESID 87 (I): H 7.681 7.681 7.256 0.425 RESID 88 (Y): HA 3.798 3.798 4.094 -0.296 RESID 88 (Y): CA 62.987 62.987 61.606 1.381 RESID 88 (Y): CB 38.104 38.104 37.340 0.764 RESID 88 (Y): H 8.021 8.021 7.973 0.048 RESID 89 (G): H 8.005 8.005 7.808 0.197 RESID 90 (K): HA 4.177 4.177 4.044 0.133 RESID 90 (K): CA 57.418 57.418 58.832 -1.414 RESID 90 (K): CB 31.390 31.390 31.818 -0.428 RESID 91 (L): HA 4.138 4.138 4.252 -0.114 RESID 91 (L): CA 57.805 57.805 57.509 0.296 RESID 91 (L): CB 40.733 40.733 40.668 0.065 RESID 91 (L): H 7.545 7.545 7.545 0.000 RESID 92 (K): HA 4.316 4.316 4.432 -0.116 RESID 92 (K): CA 58.765 58.765 58.993 -0.229 RESID 92 (K): CB 32.134 32.134 32.115 0.019 RESID 93 (E): HA 4.085 4.085 4.189 -0.104 RESID 93 (E): CB 29.938 29.938 29.542 0.396 RESID 94 (E): HA 4.259 4.259 4.291 -0.032 RESID 94 (E): CA 55.394 55.394 55.470 -0.076 RESID 94 (E): CB 29.535 29.535 29.226 0.309 RESID 95 (N): HA 4.508 4.508 4.309 0.199 RESID 95 (N): CA 55.499 55.499 55.176 0.323 RESID 95 (N): CB 37.054 37.054 36.517 0.537 RESID 96 (F): HA 4.157 4.157 4.370 -0.213 RESID 96 (F): CA 61.630 61.630 59.946 1.684 RESID 96 (F): CB 38.473 38.473 39.437 -0.964 RESID 97 (F): HA 4.551 4.551 4.826 -0.275 RESID 97 (F): CA 57.092 57.092 56.200 0.892 RESID 97 (F): CB 41.072 41.072 39.007 2.065 RESID 98 (G): CA 44.746 44.746 44.650 0.096 RESID 98 (G): H 8.539 8.539 8.305 0.234 RESID 99 (P): HA 4.378 4.378 4.409 -0.031 RESID 99 (P): CA 64.940 64.940 64.240 0.701 RESID 99 (P): CB 31.991 31.991 31.834 0.157 RESID 100 (K): HA 4.359 4.359 4.346 0.013 RESID 100 (K): CA 55.906 55.906 56.059 -0.153 RESID 100 (K): CB 31.991 31.991 32.575 -0.585 RESID 100 (K): H 8.622 8.622 7.902 0.720 RESID 101 (E): HA 4.388 4.388 4.513 -0.125 RESID 101 (E): CA 55.906 55.906 55.127 0.779 RESID 101 (E): CB 32.523 32.523 31.433 1.091 RESID 101 (E): H 7.569 7.569 8.233 -0.664 RESID 102 (E): HA 4.296 4.296 4.494 -0.198 RESID 102 (E): CA 55.375 55.375 55.979 -0.604 RESID 102 (E): CB 30.397 30.397 29.722 0.675 RESID 102 (E): H 8.440 8.440 8.812 -0.372 RESID 103 (V): HA 2.768 2.768 4.016 -1.248 RESID 103 (V): CA 63.346 63.346 63.477 -0.131 RESID 103 (V): CB 31.991 31.991 32.796 -0.805 RESID 103 (V): H 8.552 8.552 8.584 -0.032 RESID 104 (K): HA 4.614 4.614 4.771 -0.157 RESID 104 (K): CA 55.375 55.375 54.381 0.994 RESID 104 (K): CB 35.180 35.180 31.669 3.511 RESID 104 (K): H 6.924 6.924 8.466 -1.542 RESID 105 (L): HA 4.911 4.911 4.647 0.264 RESID 105 (L): CA 52.717 52.717 53.443 -0.726 RESID 105 (L): CB 45.277 45.277 44.173 1.104 RESID 106 (E): HA 4.908 4.908 4.842 0.066 RESID 106 (E): CA 57.055 57.055 57.022 0.033 RESID 106 (E): CB 32.070 32.070 30.348 1.722 RESID 106 (E): H 8.982 8.982 8.983 -0.001 RESID 107 (T): HA 5.524 5.524 4.817 0.707 RESID 107 (T): CA 61.220 61.220 61.760 -0.540 RESID 107 (T): CB 71.849 71.849 70.528 1.321 RESID 107 (T): H 9.357 9.357 9.035 0.322 RESID 108 (H): HA 6.061 6.061 5.515 0.546 RESID 108 (H): CA 53.249 53.249 54.550 -1.302 RESID 108 (H): CB 35.180 35.180 31.140 4.040 RESID 109 (I): HA 4.640 4.640 4.732 -0.092 RESID 109 (I): CA 59.095 59.095 59.018 0.077 RESID 109 (I): CB 41.026 41.026 41.170 -0.144 RESID 109 (I): H 8.818 8.818 9.056 -0.238 RESID 110 (R): HA 5.234 5.234 5.255 -0.021 RESID 110 (R): CA 54.843 54.843 54.072 0.770 RESID 110 (R): CB 31.991 31.991 30.763 1.228 RESID 110 (R): H 8.568 8.568 8.611 -0.043 RESID 111 (V): HA 4.874 4.874 4.790 0.084 RESID 111 (V): CA 56.969 56.969 58.100 -1.131 RESID 111 (V): CB 33.585 33.585 34.712 -1.127 RESID 111 (V): H 8.935 8.935 8.950 -0.015 RESID 112 (P): HA 4.499 4.499 4.424 0.075 RESID 112 (P): CA 63.346 63.346 63.370 -0.024 RESID 112 (P): CB 31.991 31.991 31.767 0.224 RESID 113 (A): HA 3.910 3.910 3.967 -0.057 RESID 113 (A): CA 55.906 55.906 55.130 0.775 RESID 113 (A): CB 18.174 18.174 18.620 -0.446 RESID 113 (A): H 9.220 9.220 8.817 0.403 RESID 114 (S): HA 4.210 4.210 4.203 0.007 RESID 114 (S): CA 60.157 60.157 59.742 0.415 RESID 115 (A): HA 4.485 4.485 4.053 0.432 RESID 115 (A): CA 52.186 52.186 54.122 -1.936 RESID 115 (A): CB 20.299 20.299 18.030 2.269 RESID 115 (A): H 7.752 7.752 7.272 0.480 RESID 116 (A): HA 3.587 3.587 4.029 -0.442 RESID 116 (A): CA 55.375 55.375 55.437 -0.062 RESID 116 (A): CB 18.174 18.174 17.967 0.207 RESID 116 (A): H 7.429 7.429 8.082 -0.653 RESID 117 (G): CA 46.340 46.340 46.353 -0.013 RESID 118 (R): HA 4.177 4.177 4.248 -0.071 RESID 118 (R): CB 30.397 30.397 30.283 0.114 RESID 119 (V): HA 3.652 3.652 3.781 -0.129 RESID 119 (V): CA 64.940 64.940 64.799 0.141 RESID 119 (V): CB 31.991 31.991 32.204 -0.213 RESID 120 (I): HA 3.827 3.827 3.838 -0.011 RESID 120 (I): CB 39.431 39.431 38.234 1.196 RESID 121 (G): CA 43.062 43.062 44.521 -1.459 RESID 121 (G): H 7.924 7.924 7.618 0.306 RESID 125 (K): HA 4.147 4.147 4.436 -0.289 RESID 127 (V): HA 3.919 3.919 3.804 0.115 RESID 128 (N): HA 4.488 4.488 4.393 0.095 RESID 128 (N): CA 55.375 55.375 56.838 -1.463 RESID 128 (N): CB 38.368 38.368 38.382 -0.014 RESID 128 (N): H 8.050 8.050 7.752 0.298 RESID 129 (E): H 8.138 8.138 7.699 0.439 RESID 130 (L): HA 4.060 4.060 3.978 0.082 RESID 130 (L): CB 42.088 42.088 41.934 0.154 RESID 131 (Q): HA 4.294 4.294 3.962 0.332 RESID 131 (Q): CA 59.095 59.095 59.057 0.038 RESID 131 (Q): CB 29.281 29.281 28.614 0.667 RESID 133 (L): HA 4.271 4.271 4.268 0.003 RESID 133 (L): CB 43.151 43.151 42.431 0.720 RESID 134 (T): HA 4.324 4.324 4.287 0.037 RESID 134 (T): CA 61.752 61.752 62.268 -0.516 RESID 134 (T): CB 70.047 70.047 70.673 -0.626 RESID 135 (A): HA 4.107 4.107 3.869 0.238 RESID 135 (A): CA 53.780 53.780 53.207 0.573 RESID 135 (A): CB 18.174 18.174 16.993 1.181 RESID 135 (A): H 8.013 8.013 7.795 0.218 RESID 136 (A): HA 4.539 4.539 4.785 -0.246 RESID 136 (A): CA 51.123 51.123 50.514 0.609 RESID 136 (A): CB 19.768 19.768 21.845 -2.077 RESID 136 (A): H 8.011 8.011 7.219 0.792 RESID 137 (E): HA 4.431 4.431 4.682 -0.251 RESID 137 (E): CB 36.243 36.243 32.194 4.048 RESID 137 (E): H 8.439 8.439 8.514 -0.075 RESID 138 (V): HA 4.882 4.882 4.916 -0.034 RESID 138 (V): CA 61.220 61.220 60.035 1.185 RESID 138 (V): CB 33.585 33.585 33.486 0.099 RESID 138 (V): H 8.280 8.280 8.601 -0.321 RESID 139 (V): HA 4.221 4.221 4.517 -0.296 RESID 139 (V): CA 60.689 60.689 60.218 0.471 RESID 139 (V): CB 36.243 36.243 34.924 1.319 RESID 139 (V): H 9.055 9.055 8.283 0.772 RESID 140 (V): HA 4.622 4.622 4.850 -0.228 RESID 140 (V): CA 58.563 58.563 57.929 0.634 RESID 140 (V): CB 31.991 31.991 33.633 -1.642 RESID 141 (P): HA 4.229 4.229 4.469 -0.240 RESID 141 (P): CA 63.346 63.346 62.712 0.634 RESID 141 (P): CB 31.460 31.460 32.407 -0.948 RESID 142 (R): HA 4.234 4.234 4.170 0.064 RESID 142 (R): CA 56.437 56.437 57.529 -1.091 RESID 142 (R): CB 30.928 30.928 30.228 0.700 RESID 142 (R): H 8.499 8.499 8.374 0.125 RESID 143 (D): HA 4.410 4.410 4.597 -0.187 RESID 143 (D): CA 54.312 54.312 54.119 0.193 RESID 143 (D): CB 39.431 39.431 40.861 -1.430 RESID 143 (D): H 8.691 8.691 8.254 0.437 RESID 144 (Q): HA 4.365 4.365 4.670 -0.305 RESID 144 (Q): CA 55.056 55.056 54.450 0.606 RESID 144 (Q): CB 31.069 31.069 29.585 1.484 RESID 144 (Q): H 7.898 7.898 8.370 -0.472 RESID 145 (T): HA 4.619 4.619 4.012 0.607 RESID 145 (T): CA 59.626 59.626 62.431 -2.805 RESID 145 (T): CB 70.255 70.255 67.439 2.816 RESID 145 (T): H 8.695 8.695 8.597 0.098 RESID 146 (P): HA 4.340 4.340 4.410 -0.070 RESID 146 (P): CA 62.815 62.815 62.628 0.187 RESID 147 (D): HA 4.549 4.549 4.479 0.070 RESID 147 (D): CA 52.717 52.717 54.279 -1.562 RESID 147 (D): CB 41.026 41.026 38.811 2.215 RESID 147 (D): H 8.506 8.506 8.717 -0.211 RESID 148 (E): HA 4.170 4.170 4.117 0.053 RESID 148 (E): CA 58.563 58.563 58.484 0.079 RESID 148 (E): CB 28.271 28.271 29.751 -1.480 RESID 148 (E): H 9.159 9.159 8.069 1.090 RESID 149 (N): HA 4.936 4.936 4.868 0.068 RESID 149 (N): CA 52.717 52.717 52.599 0.118 RESID 149 (N): CB 39.431 39.431 38.952 0.479 RESID 149 (N): H 8.364 8.364 7.930 0.434 RESID 150 (E): HA 3.771 3.771 3.942 -0.171 RESID 150 (E): CA 57.500 57.500 57.553 -0.053 RESID 150 (E): CB 27.850 27.850 27.492 0.358 RESID 150 (E): H 8.542 8.542 8.047 0.495 RESID 151 (Q): HA 5.021 5.021 4.998 0.023 RESID 151 (Q): CA 54.843 54.843 53.880 0.963 RESID 151 (Q): CB 31.069 31.069 33.259 -2.190 RESID 151 (Q): H 8.441 8.441 7.624 0.817 RESID 152 (V): HA 4.582 4.582 4.888 -0.306 RESID 152 (V): CA 58.563 58.563 58.062 0.501 RESID 152 (V): CB 34.117 34.117 35.242 -1.125 RESID 152 (V): H 8.999 8.999 8.952 0.047 RESID 153 (I): HA 4.628 4.628 4.996 -0.368 RESID 153 (I): CA 61.220 61.220 59.864 1.356 RESID 153 (I): CB 40.494 40.494 39.906 0.588 RESID 153 (I): H 8.972 8.972 8.228 0.744 RESID 154 (V): HA 4.234 4.234 4.897 -0.663 RESID 154 (V): CA 61.752 61.752 60.167 1.585 RESID 154 (V): CB 33.585 33.585 34.433 -0.848 RESID 154 (V): H 8.557 8.557 9.003 -0.446 RESID 155 (K): HA 5.154 5.154 4.770 0.384 RESID 155 (K): CA 54.843 54.843 55.027 -0.184 RESID 155 (K): CB 34.648 34.648 34.016 0.632 RESID 155 (K): H 8.951 8.951 8.748 0.203 RESID 156 (I): HA 5.035 5.035 5.232 -0.197 RESID 156 (I): CA 60.157 60.157 60.207 -0.050 RESID 156 (I): CB 41.557 41.557 39.539 2.018 RESID 156 (I): H 9.538 9.538 9.028 0.510 RESID 157 (I): HA 5.101 5.101 4.533 0.568 RESID 157 (I): CA 60.689 60.689 59.769 0.920 RESID 157 (I): CB 40.494 40.494 40.141 0.353 RESID 157 (I): H 9.468 9.468 8.815 0.653 RESID 158 (G): CA 45.809 45.809 45.225 0.584 RESID 158 (G): H 8.236 8.236 8.196 0.040 RESID 159 (H): HA 5.545 5.545 5.093 0.452 RESID 159 (H): CA 55.375 55.375 55.477 -0.102 RESID 159 (H): CB 31.460 31.460 31.665 -0.205 RESID 159 (H): H 7.986 7.986 8.621 -0.635 RESID 160 (F): HA 3.186 3.186 3.839 -0.653 RESID 160 (F): CA 62.283 62.283 59.276 3.007 RESID 160 (F): CB 38.368 38.368 37.666 0.702 RESID 161 (Y): HA 3.440 3.440 4.204 -0.764 RESID 161 (Y): CA 62.283 62.283 61.989 0.294 RESID 161 (Y): CB 37.837 37.837 37.459 0.378 RESID 162 (A): HA 4.052 4.052 4.198 -0.146 RESID 162 (A): CA 54.843 54.843 54.207 0.636 RESID 162 (A): CB 18.705 18.705 18.634 0.072 RESID 162 (A): H 7.458 7.458 8.213 -0.755 RESID 163 (S): HA 3.832 3.832 4.082 -0.250 RESID 163 (S): CA 60.050 60.050 61.577 -1.527 RESID 163 (S): CB 63.346 63.346 63.282 0.064 RESID 163 (S): H 8.403 8.403 8.694 -0.291 RESID 164 (Q): HA 3.610 3.610 4.146 -0.536 RESID 164 (Q): CA 58.563 58.563 58.409 0.154 RESID 164 (Q): CB 6.594 6.594 28.058 -21.464 RESID 165 (M): HA 4.048 4.048 4.125 -0.077 RESID 165 (M): CA 58.563 58.563 58.444 0.119 RESID 165 (M): CB 31.991 31.991 32.606 -0.615 RESID 166 (A): HA 3.918 3.918 3.960 -0.042 RESID 166 (A): CB 18.076 18.076 18.359 -0.283 RESID 166 (A): H 8.208 8.208 8.207 0.001 RESID 167 (Q): HA 3.628 3.628 3.918 -0.290 RESID 167 (Q): CA 60.157 60.157 59.691 0.466 RESID 167 (Q): H 8.393 8.393 8.571 -0.178 RESID 168 (R): HA 3.890 3.890 4.124 -0.234 RESID 168 (R): CA 53.036 53.036 58.817 -5.781 RESID 168 (R): CB 29.865 29.865 29.969 -0.104 RESID 168 (R): H 8.220 8.220 7.999 0.221 RESID 169 (K): HA 4.133 4.133 4.155 -0.022 RESID 169 (K): CA 58.563 58.563 58.552 0.011 RESID 169 (K): CB 31.991 31.991 32.057 -0.066 RESID 169 (K): H 8.042 8.042 7.461 0.581 RESID 170 (I): HA 3.530 3.530 3.767 -0.237 RESID 170 (I): CA 65.472 65.472 64.432 1.040 RESID 170 (I): CB 36.774 36.774 38.032 -1.258 RESID 170 (I): H 8.190 8.190 8.574 -0.384 RESID 171 (R): HA 3.867 3.867 4.031 -0.164 RESID 171 (R): CA 60.051 60.051 58.091 1.960 RESID 171 (R): CB 29.334 29.334 29.280 0.054 RESID 171 (R): H 7.984 7.984 8.167 -0.183 RESID 172 (D): HA 4.429 4.429 4.441 -0.012 RESID 172 (D): CA 57.500 57.500 57.306 0.195 RESID 172 (D): CB 40.494 40.494 40.979 -0.485 RESID 172 (D): H 7.993 7.993 7.624 0.369 RESID 173 (I): HA 3.650 3.650 3.902 -0.252 RESID 173 (I): CA 65.472 65.472 64.153 1.319 RESID 173 (I): CB 38.368 38.368 37.692 0.676 RESID 174 (L): HA 3.895 3.895 4.069 -0.174 RESID 174 (L): CA 57.500 57.500 57.457 0.043 RESID 174 (L): CB 41.026 41.026 40.389 0.637 RESID 174 (L): H 8.270 8.270 7.782 0.488 RESID 175 (A): HA 4.144 4.144 4.032 0.112 RESID 175 (A): CA 54.056 54.056 55.353 -1.297 RESID 175 (A): CB 18.705 18.705 18.222 0.483 RESID 175 (A): H 7.960 7.960 7.645 0.315 RESID 176 (Q): HA 4.093 4.093 4.124 -0.031 RESID 176 (Q): CA 58.054 58.054 58.740 -0.686 RESID 176 (Q): CB 29.070 29.070 28.752 0.318 RESID 176 (Q): H 7.696 7.696 7.430 0.266 RESID 177 (V): HA 3.825 3.825 3.722 0.103 RESID 177 (V): CA 64.051 64.051 65.840 -1.789 RESID 177 (V): CB 32.068 32.068 30.633 1.435 RESID 177 (V): H 7.850 7.850 8.381 -0.531 RESID 179 (Q): H 7.862 7.862 7.705 0.157 N HA C CA CB H RESID 23 (E): ----- 0.198 ----- -0.533 0.798 -0.369 RESID 24 (T): ----- -0.252 ----- 0.745 0.991 ----- RESID 25 (V): ----- -0.079 ----- 0.133 -0.371 ----- RESID 26 (H): ----- 0.158 ----- -1.963 ----- ----- RESID 27 (V): ----- 0.583 ----- -1.619 2.442 0.260 RESID 28 (F): ----- 0.331 ----- 0.987 -1.285 ----- RESID 29 (I): ----- 0.180 ----- 0.100 -1.351 ----- RESID 30 (P): ----- 0.182 ----- 0.021 0.138 ----- RESID 31 (A): ----- -0.298 ----- 0.591 -0.643 ----- RESID 32 (Q): ----- 0.099 ----- -0.902 -0.755 ----- RESID 33 (A): ----- -0.605 ----- -2.196 -1.166 ----- RESID 34 (V): ----- -0.739 ----- 2.114 0.181 ----- RESID 35 (G): ----- ----- ----- -0.298 ----- ----- RESID 36 (A): ----- -1.348 ----- -0.597 -0.189 ----- RESID 37 (I): ----- -0.316 ----- -1.866 -1.581 ----- RESID 38 (I): ----- 0.107 ----- 0.931 0.487 ----- RESID 39 (G): ----- ----- ----- 3.049 ----- ----- RESID 40 (K): ----- 0.413 ----- 1.192 ----- ----- RESID 41 (K): ----- ----- ----- ----- 2.208 ----- RESID 44 (H): ----- 0.064 ----- ----- -2.527 ----- RESID 45 (I): ----- 0.108 ----- -0.360 -0.772 ----- RESID 46 (K): ----- 0.027 ----- 2.086 0.773 ----- RESID 47 (Q): ----- 0.007 ----- ----- ----- ----- RESID 48 (L): ----- 0.823 ----- 0.569 1.514 ----- RESID 49 (S): ----- 0.084 ----- 1.229 ----- ----- RESID 50 (R): ----- 0.089 ----- -0.234 -0.389 ----- RESID 51 (F): ----- -0.242 ----- 1.183 1.036 ----- RESID 52 (A): ----- -0.653 ----- 0.485 0.141 1.206 RESID 53 (S): ----- ----- ----- ----- -0.318 ----- RESID 54 (A): ----- 0.274 ----- -1.411 1.887 ----- RESID 55 (S): ----- 0.207 ----- ----- 0.892 ----- RESID 56 (I): ----- 0.871 ----- -0.624 1.972 ----- RESID 57 (K): ----- 0.072 ----- -0.312 -0.742 0.504 RESID 58 (I): ----- 0.475 ----- 1.273 -0.806 ----- RESID 59 (A): ----- -0.277 ----- 2.475 -0.514 ----- RESID 62 (E): ----- -0.170 ----- 0.787 0.728 ----- RESID 63 (T): ----- 0.071 ----- -0.044 0.640 ----- RESID 64 (P): ----- -0.125 ----- 0.694 -0.315 ----- RESID 65 (D): ----- -0.067 ----- -0.524 -0.411 -0.185 RESID 66 (S): ----- ----- ----- ----- 0.118 0.001 RESID 67 (K): ----- 0.086 ----- 0.714 0.098 ----- RESID 68 (V): ----- 0.934 ----- -0.924 2.552 ----- RESID 69 (R): ----- 0.082 ----- -2.266 -2.316 ----- RESID 70 (M): ----- -1.717 ----- 0.873 0.447 ----- RESID 71 (V): ----- -0.018 ----- -0.499 ----- ----- RESID 72 (V): ----- -0.028 ----- 2.716 -1.401 ----- RESID 73 (I): ----- -0.423 ----- 2.361 -1.115 0.421 RESID 74 (T): ----- 0.305 ----- -0.417 1.109 0.595 RESID 75 (G): ----- ----- ----- 1.122 ----- ----- RESID 76 (P): ----- 0.014 ----- 1.436 -0.645 ----- RESID 77 (P): ----- -0.189 ----- 1.160 ----- ----- RESID 78 (E): ----- -0.008 ----- 0.688 -0.153 0.995 RESID 79 (A): ----- 0.156 ----- -0.280 2.015 -0.790 RESID 80 (Q): ----- -0.237 ----- -1.145 ----- ----- RESID 81 (F): ----- -0.122 ----- 0.802 0.579 0.147 RESID 82 (K): ----- 0.180 ----- 0.343 ----- ----- RESID 83 (A): ----- -0.190 ----- 0.247 0.467 ----- RESID 85 (G): ----- ----- ----- 0.992 ----- ----- RESID 86 (R): ----- -0.012 ----- -0.199 0.364 ----- RESID 87 (I): ----- -0.337 ----- 2.579 0.049 0.425 RESID 88 (Y): ----- -0.296 ----- 1.381 0.764 0.048 RESID 89 (G): ----- ----- ----- ----- ----- 0.197 RESID 90 (K): ----- 0.133 ----- -1.414 -0.428 ----- RESID 91 (L): ----- -0.114 ----- 0.296 0.065 0.000 RESID 92 (K): ----- -0.116 ----- -0.229 0.019 ----- RESID 93 (E): ----- -0.104 ----- ----- 0.396 ----- RESID 94 (E): ----- -0.032 ----- -0.076 0.309 ----- RESID 95 (N): ----- 0.199 ----- 0.323 0.537 ----- RESID 96 (F): ----- -0.213 ----- 1.684 -0.964 ----- RESID 97 (F): ----- -0.275 ----- 0.892 2.065 ----- RESID 98 (G): ----- ----- ----- 0.096 ----- 0.234 RESID 99 (P): ----- -0.031 ----- 0.701 0.157 ----- RESID 100 (K): ----- 0.013 ----- -0.153 -0.585 0.720 RESID 101 (E): ----- -0.125 ----- 0.779 1.091 -0.664 RESID 102 (E): ----- -0.198 ----- -0.604 0.675 -0.372 RESID 103 (V): ----- -1.248 ----- -0.131 -0.805 -0.032 RESID 104 (K): ----- -0.157 ----- 0.994 3.511 -1.542 RESID 105 (L): ----- 0.264 ----- -0.726 1.104 ----- RESID 106 (E): ----- 0.066 ----- 0.033 1.722 -0.001 RESID 107 (T): ----- 0.707 ----- -0.540 1.321 0.322 RESID 108 (H): ----- 0.546 ----- -1.302 4.040 ----- RESID 109 (I): ----- -0.092 ----- 0.077 -0.144 -0.238 RESID 110 (R): ----- -0.021 ----- 0.770 1.228 -0.043 RESID 111 (V): ----- 0.084 ----- -1.131 -1.127 -0.015 RESID 112 (P): ----- 0.075 ----- -0.024 0.224 ----- RESID 113 (A): ----- -0.057 ----- 0.775 -0.446 0.403 RESID 114 (S): ----- 0.007 ----- 0.415 ----- ----- RESID 115 (A): ----- 0.432 ----- -1.936 2.269 0.480 RESID 116 (A): ----- -0.442 ----- -0.062 0.207 -0.653 RESID 117 (G): ----- ----- ----- -0.013 ----- ----- RESID 118 (R): ----- -0.071 ----- ----- 0.114 ----- RESID 119 (V): ----- -0.129 ----- 0.141 -0.213 ----- RESID 120 (I): ----- -0.011 ----- ----- 1.196 ----- RESID 121 (G): ----- ----- ----- -1.459 ----- 0.306 RESID 125 (K): ----- -0.289 ----- ----- ----- ----- RESID 127 (V): ----- 0.115 ----- ----- ----- ----- RESID 128 (N): ----- 0.095 ----- -1.463 -0.014 0.298 RESID 129 (E): ----- ----- ----- ----- ----- 0.439 RESID 130 (L): ----- 0.082 ----- ----- 0.154 ----- RESID 131 (Q): ----- 0.332 ----- 0.038 0.667 ----- RESID 133 (L): ----- 0.003 ----- ----- 0.720 ----- RESID 134 (T): ----- 0.037 ----- -0.516 -0.626 ----- RESID 135 (A): ----- 0.238 ----- 0.573 1.181 0.218 RESID 136 (A): ----- -0.246 ----- 0.609 -2.077 0.792 RESID 137 (E): ----- -0.251 ----- ----- 4.048 -0.075 RESID 138 (V): ----- -0.034 ----- 1.185 0.099 -0.321 RESID 139 (V): ----- -0.296 ----- 0.471 1.319 0.772 RESID 140 (V): ----- -0.228 ----- 0.634 -1.642 ----- RESID 141 (P): ----- -0.240 ----- 0.634 -0.948 ----- RESID 142 (R): ----- 0.064 ----- -1.091 0.700 0.125 RESID 143 (D): ----- -0.187 ----- 0.193 -1.430 0.437 RESID 144 (Q): ----- -0.305 ----- 0.606 1.484 -0.472 RESID 145 (T): ----- 0.607 ----- -2.805 2.816 0.098 RESID 146 (P): ----- -0.070 ----- 0.187 ----- ----- RESID 147 (D): ----- 0.070 ----- -1.562 2.215 -0.211 RESID 148 (E): ----- 0.053 ----- 0.079 -1.480 1.090 RESID 149 (N): ----- 0.068 ----- 0.118 0.479 0.434 RESID 150 (E): ----- -0.171 ----- -0.053 0.358 0.495 RESID 151 (Q): ----- 0.023 ----- 0.963 -2.190 0.817 RESID 152 (V): ----- -0.306 ----- 0.501 -1.125 0.047 RESID 153 (I): ----- -0.368 ----- 1.356 0.588 0.744 RESID 154 (V): ----- -0.663 ----- 1.585 -0.848 -0.446 RESID 155 (K): ----- 0.384 ----- -0.184 0.632 0.203 RESID 156 (I): ----- -0.197 ----- -0.050 2.018 0.510 RESID 157 (I): ----- 0.568 ----- 0.920 0.353 0.653 RESID 158 (G): ----- ----- ----- 0.584 ----- 0.040 RESID 159 (H): ----- 0.452 ----- -0.102 -0.205 -0.635 RESID 160 (F): ----- -0.653 ----- 3.007 0.702 ----- RESID 161 (Y): ----- -0.764 ----- 0.294 0.378 ----- RESID 162 (A): ----- -0.146 ----- 0.636 0.072 -0.755 RESID 163 (S): ----- -0.250 ----- -1.527 0.064 -0.291 RESID 164 (Q): ----- -0.536 ----- 0.154 -21.464 ----- RESID 165 (M): ----- -0.077 ----- 0.119 -0.615 ----- RESID 166 (A): ----- -0.042 ----- ----- -0.283 0.001 RESID 167 (Q): ----- -0.290 ----- 0.466 ----- -0.178 RESID 168 (R): ----- -0.234 ----- -5.781 -0.104 0.221 RESID 169 (K): ----- -0.022 ----- 0.011 -0.066 0.581 RESID 170 (I): ----- -0.237 ----- 1.040 -1.258 -0.384 RESID 171 (R): ----- -0.164 ----- 1.960 0.054 -0.183 RESID 172 (D): ----- -0.012 ----- 0.195 -0.485 0.369 RESID 173 (I): ----- -0.252 ----- 1.319 0.676 ----- RESID 174 (L): ----- -0.174 ----- 0.043 0.637 0.488 RESID 175 (A): ----- 0.112 ----- -1.297 0.483 0.315 RESID 176 (Q): ----- -0.031 ----- -0.686 0.318 0.266 RESID 177 (V): ----- 0.103 ----- -1.789 1.435 -0.531 RESID 179 (Q): ----- ----- ----- ----- ----- 0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 152 Average Difference: 0.034 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 128 Average Difference: -0.145 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.301 ppm Count: 122 Average Difference: -0.090 +/- 2.309 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 69 Average Difference: -0.125 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.979 0.173 RESID 23 (E): HA 4.576 4.576 4.347 0.229 RESID 23 (E): CA 55.105 55.105 56.573 -1.468 RESID 23 (E): CB 32.431 32.431 30.735 1.696 RESID 23 (E): H 7.926 7.926 8.361 -0.434 RESID 24 (T): HA 5.298 5.298 5.666 -0.368 RESID 24 (T): CA 62.286 62.286 61.306 0.980 RESID 24 (T): CB 70.759 70.759 70.023 0.736 RESID 25 (V): HA 4.435 4.435 4.816 -0.381 RESID 25 (V): CA 60.621 60.621 59.615 1.006 RESID 25 (V): CB 35.023 35.023 35.145 -0.122 RESID 26 (H): HA 5.539 5.539 5.415 0.124 RESID 26 (H): CA 52.142 52.142 53.800 -1.658 RESID 27 (V): HA 4.717 4.717 4.338 0.379 RESID 27 (V): CA 60.635 60.635 60.994 -0.359 RESID 27 (V): CB 35.238 35.238 32.497 2.741 RESID 27 (V): H 9.339 9.339 9.030 0.309 RESID 28 (F): HA 4.911 4.911 4.481 0.430 RESID 28 (F): CA 57.725 57.725 57.798 -0.073 RESID 28 (F): CB 38.909 38.909 38.799 0.110 RESID 29 (I): HA 4.886 4.886 4.790 0.096 RESID 29 (I): CA 57.114 57.114 57.086 0.028 RESID 29 (I): CB 38.915 38.915 39.809 -0.894 RESID 30 (P): HA 4.508 4.508 4.290 0.218 RESID 30 (P): CA 62.909 62.909 63.049 -0.140 RESID 30 (P): CB 31.841 31.841 31.774 0.067 RESID 31 (A): HA 3.593 3.593 3.955 -0.362 RESID 31 (A): CA 55.496 55.496 54.684 0.812 RESID 31 (A): CB 18.071 18.071 18.831 -0.760 RESID 32 (Q): HA 4.183 4.183 4.047 0.136 RESID 32 (Q): CA 57.341 57.341 58.226 -0.885 RESID 32 (Q): CB 27.867 27.867 28.360 -0.492 RESID 33 (A): HA 3.958 3.958 4.675 -0.717 RESID 33 (A): CA 51.416 51.416 52.118 -0.702 RESID 33 (A): CB 19.084 19.084 21.360 -2.276 RESID 34 (V): HA 2.886 2.886 3.622 -0.736 RESID 34 (V): CA 67.342 67.342 65.413 1.929 RESID 34 (V): CB 31.522 31.522 31.460 0.062 RESID 35 (G): CA 46.899 46.899 47.189 -0.290 RESID 36 (A): HA 2.993 2.993 4.238 -1.245 RESID 36 (A): CA 53.238 53.238 54.030 -0.792 RESID 36 (A): CB 18.247 18.247 18.345 -0.098 RESID 37 (I): HA 3.451 3.451 3.785 -0.334 RESID 37 (I): CA 60.517 60.517 62.372 -1.855 RESID 37 (I): CB 35.310 35.310 36.910 -1.600 RESID 38 (I): HA 3.889 3.889 3.804 0.085 RESID 38 (I): CA 64.581 64.581 63.657 0.924 RESID 38 (I): CB 38.840 38.840 38.362 0.478 RESID 39 (G): CA 47.152 47.152 43.916 3.236 RESID 40 (K): HA 4.580 4.580 4.111 0.469 RESID 40 (K): CA 58.370 58.370 56.653 1.717 RESID 41 (K): CB 32.800 32.800 31.392 1.408 RESID 44 (H): HA 4.342 4.342 4.360 -0.018 RESID 44 (H): CB 27.233 27.233 29.904 -2.671 RESID 45 (I): HA 3.888 3.888 3.855 0.033 RESID 45 (I): CA 64.638 64.638 64.862 -0.224 RESID 45 (I): CB 37.250 37.250 38.048 -0.798 RESID 46 (K): HA 4.136 4.136 4.126 0.010 RESID 46 (K): CA 59.603 59.603 58.571 1.032 RESID 46 (K): CB 32.470 32.470 32.053 0.417 RESID 47 (Q): HA 4.034 4.034 4.129 -0.095 RESID 48 (L): HA 4.042 4.042 4.522 -0.480 RESID 48 (L): CA 58.085 58.085 58.029 0.056 RESID 48 (L): CB 42.371 42.371 41.993 0.377 RESID 49 (S): HA 4.183 4.183 4.195 -0.012 RESID 49 (S): CA 61.932 61.932 61.144 0.788 RESID 50 (R): HA 4.159 4.159 4.109 0.050 RESID 50 (R): CA 58.431 58.431 59.245 -0.814 RESID 50 (R): CB 30.152 30.152 30.392 -0.239 RESID 51 (F): HA 4.322 4.322 4.377 -0.055 RESID 51 (F): CA 59.819 59.819 60.105 -0.286 RESID 51 (F): CB 39.525 39.525 38.472 1.052 RESID 52 (A): HA 3.763 3.763 3.764 -0.001 RESID 52 (A): CA 52.378 52.378 52.554 -0.176 RESID 52 (A): CB 19.378 19.378 18.755 0.623 RESID 52 (A): H 8.465 8.465 7.731 0.734 RESID 53 (S): CB 61.826 61.826 60.577 1.249 RESID 54 (A): HA 4.932 4.932 4.542 0.390 RESID 54 (A): CA 49.133 49.133 50.832 -1.699 RESID 54 (A): CB 23.398 23.398 22.169 1.228 RESID 55 (S): HA 4.766 4.766 4.825 -0.059 RESID 55 (S): CB 63.541 63.541 63.533 0.008 RESID 56 (I): HA 4.992 4.992 4.660 0.332 RESID 56 (I): CA 60.191 60.191 60.276 -0.084 RESID 56 (I): CB 40.511 40.511 39.834 0.677 RESID 57 (K): HA 4.754 4.754 4.655 0.099 RESID 57 (K): CA 54.655 54.655 54.824 -0.169 RESID 57 (K): CB 36.326 36.326 37.039 -0.713 RESID 57 (K): H 8.732 8.732 8.890 -0.158 RESID 58 (I): HA 4.711 4.711 4.065 0.646 RESID 58 (I): CA 60.597 60.597 61.108 -0.511 RESID 58 (I): CB 37.464 37.464 38.424 -0.960 RESID 59 (A): HA 4.508 4.508 4.502 0.006 RESID 59 (A): CA 51.688 51.688 50.406 1.282 RESID 59 (A): CB 18.359 18.359 18.190 0.169 RESID 62 (E): HA 4.039 4.039 4.226 -0.187 RESID 62 (E): CA 58.958 58.958 58.393 0.565 RESID 62 (E): CB 30.430 30.430 29.685 0.745 RESID 63 (T): HA 4.786 4.786 4.652 0.134 RESID 63 (T): CA 58.498 58.498 59.035 -0.536 RESID 63 (T): CB 69.943 69.943 69.877 0.066 RESID 64 (P): HA 4.289 4.289 4.322 -0.033 RESID 64 (P): CA 64.733 64.733 63.794 0.939 RESID 64 (P): CB 31.673 31.673 31.869 -0.196 RESID 65 (D): HA 4.640 4.640 4.677 -0.037 RESID 65 (D): CA 52.859 52.859 53.850 -0.991 RESID 65 (D): CB 40.460 40.460 40.606 -0.146 RESID 65 (D): H 7.985 7.985 8.130 -0.145 RESID 66 (S): CB 63.942 63.942 63.682 0.260 RESID 66 (S): H 7.515 7.515 7.650 -0.135 RESID 67 (K): HA 4.343 4.343 4.421 -0.078 RESID 67 (K): CA 57.242 57.242 55.582 1.660 RESID 67 (K): CB 32.803 32.803 32.161 0.642 RESID 68 (V): HA 5.193 5.193 4.217 0.976 RESID 68 (V): CA 58.972 58.972 60.166 -1.194 RESID 68 (V): CB 36.216 36.216 34.292 1.924 RESID 69 (R): HA 4.692 4.692 4.604 0.088 RESID 69 (R): CA 52.273 52.273 54.654 -2.381 RESID 69 (R): CB 32.761 32.761 33.863 -1.102 RESID 70 (M): HA 3.798 3.798 5.085 -1.287 RESID 70 (M): CA 55.444 55.444 53.959 1.485 RESID 70 (M): CB 36.034 36.034 33.634 2.400 RESID 71 (V): HA 4.312 4.312 4.059 0.253 RESID 71 (V): CA 60.897 60.897 62.136 -1.239 RESID 72 (V): HA 4.662 4.662 4.462 0.200 RESID 72 (V): CA 61.766 61.766 61.502 0.264 RESID 72 (V): CB 31.464 31.464 32.345 -0.881 RESID 73 (I): HA 4.933 4.933 5.323 -0.390 RESID 73 (I): CA 60.790 60.790 58.831 1.959 RESID 73 (I): CB 40.101 40.101 40.589 -0.488 RESID 73 (I): H 8.981 8.981 8.556 0.425 RESID 74 (T): HA 5.630 5.630 5.648 -0.018 RESID 74 (T): CA 60.813 60.813 61.021 -0.208 RESID 74 (T): CB 70.966 70.966 69.840 1.126 RESID 74 (T): H 9.227 9.227 9.065 0.162 RESID 75 (G): CA 45.032 45.032 44.062 0.970 RESID 76 (P): HA 5.169 5.169 4.785 0.384 RESID 76 (P): CA 62.448 62.448 61.635 0.813 RESID 76 (P): CB 30.567 30.567 30.978 -0.411 RESID 77 (P): HA 3.960 3.960 4.083 -0.123 RESID 77 (P): CA 67.086 67.086 66.181 0.905 RESID 78 (E): HA 4.135 4.135 4.188 -0.053 RESID 78 (E): CA 59.899 59.899 58.874 1.025 RESID 78 (E): CB 29.030 29.030 29.241 -0.211 RESID 78 (E): H 9.555 9.555 8.816 0.739 RESID 79 (A): HA 4.369 4.369 4.003 0.366 RESID 79 (A): CA 54.273 54.273 54.927 -0.654 RESID 79 (A): CB 20.129 20.129 18.209 1.920 RESID 79 (A): H 7.018 7.018 7.682 -0.664 RESID 80 (Q): HA 3.782 3.782 4.006 -0.224 RESID 80 (Q): CA 58.141 58.141 58.616 -0.475 RESID 81 (F): HA 4.104 4.104 4.207 -0.103 RESID 81 (F): CA 61.409 61.409 61.410 -0.001 RESID 81 (F): CB 39.530 39.530 38.847 0.683 RESID 81 (F): H 8.005 8.005 7.764 0.241 RESID 82 (K): HA 3.997 3.997 3.857 0.140 RESID 82 (K): CA 60.011 60.011 59.366 0.645 RESID 83 (A): HA 3.937 3.937 4.193 -0.256 RESID 83 (A): CA 55.239 55.239 54.736 0.503 RESID 83 (A): CB 19.027 19.027 18.089 0.938 RESID 85 (G): CA 47.426 47.426 46.628 0.798 RESID 86 (R): HA 4.155 4.155 4.197 -0.042 RESID 86 (R): CA 57.053 57.053 57.377 -0.324 RESID 86 (R): CB 30.173 30.173 29.664 0.509 RESID 87 (I): HA 3.484 3.484 3.821 -0.337 RESID 87 (I): CA 65.702 65.702 63.888 1.814 RESID 87 (I): CB 37.382 37.382 37.480 -0.098 RESID 87 (I): H 7.681 7.681 7.733 -0.052 RESID 88 (Y): HA 3.798 3.798 4.248 -0.450 RESID 88 (Y): CA 62.987 62.987 61.335 1.652 RESID 88 (Y): CB 38.104 38.104 37.639 0.465 RESID 88 (Y): H 8.021 8.021 8.447 -0.426 RESID 89 (G): H 8.005 8.005 7.834 0.171 RESID 90 (K): HA 4.177 4.177 4.092 0.085 RESID 90 (K): CA 57.418 57.418 58.789 -1.371 RESID 90 (K): CB 31.390 31.390 31.620 -0.230 RESID 91 (L): HA 4.138 4.138 4.596 -0.458 RESID 91 (L): CA 57.805 57.805 58.232 -0.427 RESID 91 (L): CB 40.733 40.733 41.050 -0.317 RESID 91 (L): H 7.545 7.545 7.491 0.054 RESID 92 (K): HA 4.316 4.316 4.381 -0.065 RESID 92 (K): CA 58.765 58.765 57.727 1.038 RESID 92 (K): CB 32.134 32.134 31.824 0.310 RESID 93 (E): HA 4.085 4.085 4.093 -0.008 RESID 93 (E): CB 29.938 29.938 29.706 0.232 RESID 94 (E): HA 4.259 4.259 4.206 0.053 RESID 94 (E): CA 55.394 55.394 54.824 0.570 RESID 94 (E): CB 29.535 29.535 28.513 1.022 RESID 95 (N): HA 4.508 4.508 4.400 0.108 RESID 95 (N): CA 55.499 55.499 53.832 1.667 RESID 95 (N): CB 37.054 37.054 37.080 -0.026 RESID 96 (F): HA 4.157 4.157 4.242 -0.085 RESID 96 (F): CA 61.630 61.630 59.959 1.671 RESID 96 (F): CB 38.473 38.473 39.141 -0.668 RESID 97 (F): HA 4.551 4.551 5.264 -0.713 RESID 97 (F): CA 57.092 57.092 56.703 0.389 RESID 97 (F): CB 41.072 41.072 39.261 1.811 RESID 98 (G): CA 44.746 44.746 45.636 -0.891 RESID 98 (G): H 8.539 8.539 7.658 0.881 RESID 99 (P): HA 4.378 4.378 4.678 -0.300 RESID 99 (P): CA 64.940 64.940 64.787 0.153 RESID 99 (P): CB 31.991 31.991 32.090 -0.099 RESID 100 (K): HA 4.359 4.359 4.290 0.069 RESID 100 (K): CA 55.906 55.906 56.360 -0.454 RESID 100 (K): CB 31.991 31.991 32.143 -0.152 RESID 100 (K): H 8.622 8.622 8.075 0.547 RESID 101 (E): HA 4.388 4.388 4.346 0.042 RESID 101 (E): CA 55.906 55.906 56.120 -0.214 RESID 101 (E): CB 32.523 32.523 30.432 2.091 RESID 101 (E): H 7.569 7.569 8.123 -0.554 RESID 102 (E): HA 4.296 4.296 4.195 0.101 RESID 102 (E): CA 55.375 55.375 57.134 -1.759 RESID 102 (E): CB 30.397 30.397 30.090 0.307 RESID 102 (E): H 8.440 8.440 8.795 -0.355 RESID 103 (V): HA 2.768 2.768 3.670 -0.902 RESID 103 (V): CA 63.346 63.346 63.480 -0.134 RESID 103 (V): CB 31.991 31.991 32.468 -0.477 RESID 103 (V): H 8.552 8.552 8.484 0.068 RESID 104 (K): HA 4.614 4.614 4.545 0.069 RESID 104 (K): CA 55.375 55.375 54.697 0.678 RESID 104 (K): CB 35.180 35.180 32.580 2.600 RESID 104 (K): H 6.924 6.924 7.790 -0.866 RESID 105 (L): HA 4.911 4.911 4.509 0.402 RESID 105 (L): CA 52.717 52.717 53.318 -0.601 RESID 105 (L): CB 45.277 45.277 44.175 1.102 RESID 106 (E): HA 4.908 4.908 4.520 0.388 RESID 106 (E): CA 57.055 57.055 55.953 1.102 RESID 106 (E): CB 32.070 32.070 29.671 2.399 RESID 106 (E): H 8.982 8.982 8.917 0.065 RESID 107 (T): HA 5.524 5.524 4.732 0.792 RESID 107 (T): CA 61.220 61.220 62.508 -1.288 RESID 107 (T): CB 71.849 71.849 69.741 2.108 RESID 107 (T): H 9.357 9.357 8.953 0.404 RESID 108 (H): HA 6.061 6.061 5.372 0.689 RESID 108 (H): CA 53.249 53.249 54.893 -1.644 RESID 108 (H): CB 35.180 35.180 31.306 3.874 RESID 109 (I): HA 4.640 4.640 4.744 -0.104 RESID 109 (I): CA 59.095 59.095 59.036 0.059 RESID 109 (I): CB 41.026 41.026 40.766 0.260 RESID 109 (I): H 8.818 8.818 8.885 -0.067 RESID 110 (R): HA 5.234 5.234 4.657 0.577 RESID 110 (R): CA 54.843 54.843 55.680 -0.837 RESID 110 (R): CB 31.991 31.991 29.999 1.992 RESID 110 (R): H 8.568 8.568 8.770 -0.202 RESID 111 (V): HA 4.874 4.874 4.741 0.133 RESID 111 (V): CA 56.969 56.969 57.761 -0.792 RESID 111 (V): CB 33.585 33.585 35.795 -2.210 RESID 111 (V): H 8.935 8.935 8.877 0.058 RESID 112 (P): HA 4.499 4.499 4.459 0.040 RESID 112 (P): CA 63.346 63.346 63.492 -0.146 RESID 112 (P): CB 31.991 31.991 31.846 0.145 RESID 113 (A): HA 3.910 3.910 4.024 -0.114 RESID 113 (A): CA 55.906 55.906 55.051 0.855 RESID 113 (A): CB 18.174 18.174 18.874 -0.700 RESID 113 (A): H 9.220 9.220 8.630 0.590 RESID 114 (S): HA 4.210 4.210 4.266 -0.056 RESID 114 (S): CA 60.157 60.157 59.842 0.315 RESID 115 (A): HA 4.485 4.485 4.247 0.238 RESID 115 (A): CA 52.186 52.186 54.038 -1.852 RESID 115 (A): CB 20.299 20.299 18.301 1.998 RESID 115 (A): H 7.752 7.752 7.595 0.157 RESID 116 (A): HA 3.587 3.587 4.088 -0.501 RESID 116 (A): CA 55.375 55.375 55.018 0.357 RESID 116 (A): CB 18.174 18.174 18.279 -0.105 RESID 116 (A): H 7.429 7.429 7.826 -0.397 RESID 117 (G): CA 46.340 46.340 45.635 0.705 RESID 118 (R): HA 4.177 4.177 4.255 -0.078 RESID 118 (R): CB 30.397 30.397 30.724 -0.327 RESID 119 (V): HA 3.652 3.652 3.740 -0.088 RESID 119 (V): CA 64.940 64.940 65.399 -0.459 RESID 119 (V): CB 31.991 31.991 32.165 -0.174 RESID 120 (I): HA 3.827 3.827 4.070 -0.243 RESID 120 (I): CB 39.431 39.431 37.785 1.646 RESID 121 (G): CA 43.062 43.062 44.634 -1.572 RESID 121 (G): H 7.924 7.924 7.447 0.477 RESID 125 (K): HA 4.147 4.147 4.562 -0.415 RESID 127 (V): HA 3.919 3.919 3.733 0.186 RESID 128 (N): HA 4.488 4.488 4.378 0.110 RESID 128 (N): CA 55.375 55.375 56.536 -1.161 RESID 128 (N): CB 38.368 38.368 38.613 -0.245 RESID 128 (N): H 8.050 8.050 7.741 0.309 RESID 129 (E): H 8.138 8.138 7.517 0.621 RESID 130 (L): HA 4.060 4.060 3.929 0.131 RESID 130 (L): CB 42.088 42.088 41.779 0.309 RESID 131 (Q): HA 4.294 4.294 4.066 0.228 RESID 131 (Q): CA 59.095 59.095 59.132 -0.037 RESID 131 (Q): CB 29.281 29.281 28.570 0.711 RESID 133 (L): HA 4.271 4.271 4.225 0.046 RESID 133 (L): CB 43.151 43.151 42.037 1.114 RESID 134 (T): HA 4.324 4.324 4.115 0.209 RESID 134 (T): CA 61.752 61.752 63.412 -1.660 RESID 134 (T): CB 70.047 70.047 69.935 0.112 RESID 135 (A): HA 4.107 4.107 3.833 0.274 RESID 135 (A): CA 53.780 53.780 53.176 0.604 RESID 135 (A): CB 18.174 18.174 16.967 1.207 RESID 135 (A): H 8.013 8.013 7.631 0.382 RESID 136 (A): HA 4.539 4.539 4.555 -0.016 RESID 136 (A): CA 51.123 51.123 50.557 0.566 RESID 136 (A): CB 19.768 19.768 22.056 -2.288 RESID 136 (A): H 8.011 8.011 7.368 0.643 RESID 137 (E): HA 4.431 4.431 4.558 -0.127 RESID 137 (E): CB 36.243 36.243 30.167 6.076 RESID 137 (E): H 8.439 8.439 8.305 0.134 RESID 138 (V): HA 4.882 4.882 4.400 0.482 RESID 138 (V): CA 61.220 61.220 61.853 -0.633 RESID 138 (V): CB 33.585 33.585 31.936 1.649 RESID 138 (V): H 8.280 8.280 8.503 -0.223 RESID 139 (V): HA 4.221 4.221 4.487 -0.267 RESID 139 (V): CA 60.689 60.689 60.099 0.590 RESID 139 (V): CB 36.243 36.243 33.792 2.451 RESID 139 (V): H 9.055 9.055 8.836 0.219 RESID 140 (V): HA 4.622 4.622 4.630 -0.008 RESID 140 (V): CA 58.563 58.563 58.306 0.258 RESID 140 (V): CB 31.991 31.991 32.233 -0.242 RESID 141 (P): HA 4.229 4.229 4.540 -0.311 RESID 141 (P): CA 63.346 63.346 62.940 0.406 RESID 141 (P): CB 31.460 31.460 32.104 -0.644 RESID 142 (R): HA 4.234 4.234 4.276 -0.042 RESID 142 (R): CA 56.437 56.437 57.433 -0.996 RESID 142 (R): CB 30.928 30.928 29.820 1.108 RESID 142 (R): H 8.499 8.499 8.617 -0.118 RESID 143 (D): HA 4.410 4.410 4.473 -0.063 RESID 143 (D): CA 54.312 54.312 54.844 -0.532 RESID 143 (D): CB 39.431 39.431 41.051 -1.620 RESID 143 (D): H 8.691 8.691 7.843 0.848 RESID 144 (Q): HA 4.365 4.365 4.250 0.115 RESID 144 (Q): CA 55.056 55.056 55.961 -0.905 RESID 144 (Q): CB 31.069 31.069 29.121 1.948 RESID 144 (Q): H 7.898 7.898 8.229 -0.331 RESID 145 (T): HA 4.619 4.619 4.682 -0.063 RESID 145 (T): CA 59.626 59.626 59.988 -0.362 RESID 145 (T): CB 70.255 70.255 69.076 1.179 RESID 145 (T): H 8.695 8.695 8.162 0.533 RESID 146 (P): HA 4.340 4.340 4.447 -0.106 RESID 146 (P): CA 62.815 62.815 62.700 0.115 RESID 147 (D): HA 4.549 4.549 4.378 0.171 RESID 147 (D): CA 52.717 52.717 55.560 -2.843 RESID 147 (D): CB 41.026 41.026 40.486 0.540 RESID 147 (D): H 8.506 8.506 8.617 -0.111 RESID 148 (E): HA 4.170 4.170 4.095 0.075 RESID 148 (E): CA 58.563 58.563 58.661 -0.098 RESID 148 (E): CB 28.271 28.271 29.370 -1.099 RESID 148 (E): H 9.159 9.159 8.648 0.511 RESID 149 (N): HA 4.936 4.936 4.797 0.139 RESID 149 (N): CA 52.717 52.717 52.659 0.058 RESID 149 (N): CB 39.431 39.431 39.301 0.130 RESID 149 (N): H 8.364 8.364 7.541 0.823 RESID 150 (E): HA 3.771 3.771 3.862 -0.091 RESID 150 (E): CA 57.500 57.500 57.766 -0.266 RESID 150 (E): CB 27.850 27.850 27.383 0.467 RESID 150 (E): H 8.542 8.542 7.949 0.593 RESID 151 (Q): HA 5.021 5.021 5.048 -0.027 RESID 151 (Q): CA 54.843 54.843 54.605 0.238 RESID 151 (Q): CB 31.069 31.069 33.876 -2.807 RESID 151 (Q): H 8.441 8.441 7.768 0.673 RESID 152 (V): HA 4.582 4.582 4.956 -0.374 RESID 152 (V): CA 58.563 58.563 58.002 0.561 RESID 152 (V): CB 34.117 34.117 35.476 -1.359 RESID 152 (V): H 8.999 8.999 9.228 -0.229 RESID 153 (I): HA 4.628 4.628 4.827 -0.199 RESID 153 (I): CA 61.220 61.220 59.778 1.442 RESID 153 (I): CB 40.494 40.494 40.163 0.331 RESID 153 (I): H 8.972 8.972 8.122 0.850 RESID 154 (V): HA 4.234 4.234 4.329 -0.095 RESID 154 (V): CA 61.752 61.752 60.343 1.409 RESID 154 (V): CB 33.585 33.585 32.829 0.756 RESID 154 (V): H 8.557 8.557 8.938 -0.381 RESID 155 (K): HA 5.154 5.154 4.833 0.321 RESID 155 (K): CA 54.843 54.843 55.118 -0.276 RESID 155 (K): CB 34.648 34.648 33.850 0.798 RESID 155 (K): H 8.951 8.951 8.428 0.523 RESID 156 (I): HA 5.035 5.035 5.231 -0.196 RESID 156 (I): CA 60.157 60.157 60.041 0.116 RESID 156 (I): CB 41.557 41.557 39.391 2.166 RESID 156 (I): H 9.538 9.538 8.990 0.548 RESID 157 (I): HA 5.101 5.101 4.849 0.252 RESID 157 (I): CA 60.689 60.689 59.681 1.008 RESID 157 (I): CB 40.494 40.494 38.704 1.790 RESID 157 (I): H 9.468 9.468 8.568 0.900 RESID 158 (G): CA 45.809 45.809 45.425 0.384 RESID 158 (G): H 8.236 8.236 7.803 0.433 RESID 159 (H): HA 5.545 5.545 5.042 0.503 RESID 159 (H): CA 55.375 55.375 54.463 0.912 RESID 159 (H): CB 31.460 31.460 31.008 0.452 RESID 159 (H): H 7.986 7.986 7.977 0.009 RESID 160 (F): HA 3.186 3.186 3.811 -0.625 RESID 160 (F): CA 62.283 62.283 59.386 2.897 RESID 160 (F): CB 38.368 38.368 37.477 0.891 RESID 161 (Y): HA 3.440 3.440 4.158 -0.718 RESID 161 (Y): CA 62.283 62.283 61.988 0.295 RESID 161 (Y): CB 37.837 37.837 37.130 0.707 RESID 162 (A): HA 4.052 4.052 4.207 -0.155 RESID 162 (A): CA 54.843 54.843 54.243 0.600 RESID 162 (A): CB 18.705 18.705 18.547 0.158 RESID 162 (A): H 7.458 7.458 8.474 -1.016 RESID 163 (S): HA 3.832 3.832 4.043 -0.211 RESID 163 (S): CA 60.050 60.050 61.536 -1.486 RESID 163 (S): CB 63.346 63.346 63.311 0.035 RESID 163 (S): H 8.403 8.403 8.792 -0.389 RESID 164 (Q): HA 3.610 3.610 4.176 -0.567 RESID 164 (Q): CA 58.563 58.563 58.335 0.228 RESID 164 (Q): CB 6.594 6.594 27.851 -21.257 RESID 165 (M): HA 4.048 4.048 4.064 -0.016 RESID 165 (M): CA 58.563 58.563 58.896 -0.333 RESID 165 (M): CB 31.991 31.991 32.409 -0.418 RESID 166 (A): HA 3.918 3.918 3.966 -0.048 RESID 166 (A): CB 18.076 18.076 18.229 -0.153 RESID 166 (A): H 8.208 8.208 8.149 0.059 RESID 167 (Q): HA 3.628 3.628 3.907 -0.279 RESID 167 (Q): CA 60.157 60.157 59.764 0.393 RESID 167 (Q): H 8.393 8.393 8.578 -0.185 RESID 168 (R): HA 3.890 3.890 4.061 -0.171 RESID 168 (R): CA 53.036 53.036 58.779 -5.743 RESID 168 (R): CB 29.865 29.865 29.857 0.008 RESID 168 (R): H 8.220 8.220 8.230 -0.010 RESID 169 (K): HA 4.133 4.133 4.137 -0.004 RESID 169 (K): CA 58.563 58.563 58.384 0.179 RESID 169 (K): CB 31.991 31.991 31.921 0.070 RESID 169 (K): H 8.042 8.042 7.371 0.671 RESID 170 (I): HA 3.530 3.530 3.744 -0.214 RESID 170 (I): CA 65.472 65.472 64.567 0.905 RESID 170 (I): CB 36.774 36.774 37.847 -1.073 RESID 170 (I): H 8.190 8.190 8.497 -0.307 RESID 171 (R): HA 3.867 3.867 4.000 -0.133 RESID 171 (R): CA 60.051 60.051 58.444 1.607 RESID 171 (R): CB 29.334 29.334 29.347 -0.013 RESID 171 (R): H 7.984 7.984 8.414 -0.430 RESID 172 (D): HA 4.429 4.429 4.488 -0.059 RESID 172 (D): CA 57.500 57.500 57.213 0.287 RESID 172 (D): CB 40.494 40.494 40.910 -0.416 RESID 172 (D): H 7.993 7.993 7.703 0.290 RESID 173 (I): HA 3.650 3.650 3.922 -0.272 RESID 173 (I): CA 65.472 65.472 64.220 1.252 RESID 173 (I): CB 38.368 38.368 37.722 0.646 RESID 174 (L): HA 3.895 3.895 4.038 -0.143 RESID 174 (L): CA 57.500 57.500 57.657 -0.157 RESID 174 (L): CB 41.026 41.026 40.672 0.353 RESID 174 (L): H 8.270 8.270 7.801 0.469 RESID 175 (A): HA 4.144 4.144 3.989 0.155 RESID 175 (A): CA 54.056 54.056 54.798 -0.742 RESID 175 (A): CB 18.705 18.705 18.192 0.513 RESID 175 (A): H 7.960 7.960 7.569 0.391 RESID 176 (Q): HA 4.093 4.093 4.049 0.044 RESID 176 (Q): CA 58.054 58.054 58.811 -0.757 RESID 176 (Q): CB 29.070 29.070 28.845 0.225 RESID 176 (Q): H 7.696 7.696 7.552 0.144 RESID 177 (V): HA 3.825 3.825 3.585 0.240 RESID 177 (V): CA 64.051 64.051 66.229 -2.178 RESID 177 (V): CB 32.068 32.068 31.420 0.648 RESID 177 (V): H 7.850 7.850 8.398 -0.548 RESID 179 (Q): H 7.862 7.862 7.875 -0.013 N HA C CA CB H RESID 23 (E): ----- 0.229 ----- -1.468 1.696 -0.434 RESID 24 (T): ----- -0.368 ----- 0.980 0.736 ----- RESID 25 (V): ----- -0.381 ----- 1.006 -0.122 ----- RESID 26 (H): ----- 0.124 ----- -1.658 ----- ----- RESID 27 (V): ----- 0.379 ----- -0.359 2.741 0.309 RESID 28 (F): ----- 0.430 ----- -0.073 0.110 ----- RESID 29 (I): ----- 0.096 ----- 0.028 -0.894 ----- RESID 30 (P): ----- 0.218 ----- -0.140 0.067 ----- RESID 31 (A): ----- -0.362 ----- 0.812 -0.760 ----- RESID 32 (Q): ----- 0.136 ----- -0.885 -0.492 ----- RESID 33 (A): ----- -0.717 ----- -0.702 -2.276 ----- RESID 34 (V): ----- -0.736 ----- 1.929 0.062 ----- RESID 35 (G): ----- ----- ----- -0.290 ----- ----- RESID 36 (A): ----- -1.245 ----- -0.792 -0.098 ----- RESID 37 (I): ----- -0.334 ----- -1.855 -1.600 ----- RESID 38 (I): ----- 0.085 ----- 0.924 0.478 ----- RESID 39 (G): ----- ----- ----- 3.236 ----- ----- RESID 40 (K): ----- 0.469 ----- 1.717 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.408 ----- RESID 44 (H): ----- -0.018 ----- ----- -2.671 ----- RESID 45 (I): ----- 0.033 ----- -0.224 -0.798 ----- RESID 46 (K): ----- 0.010 ----- 1.032 0.417 ----- RESID 47 (Q): ----- -0.095 ----- ----- ----- ----- RESID 48 (L): ----- -0.480 ----- 0.056 0.377 ----- RESID 49 (S): ----- -0.012 ----- 0.788 ----- ----- RESID 50 (R): ----- 0.050 ----- -0.814 -0.239 ----- RESID 51 (F): ----- -0.055 ----- -0.286 1.052 ----- RESID 52 (A): ----- -0.001 ----- -0.176 0.623 0.734 RESID 53 (S): ----- ----- ----- ----- 1.249 ----- RESID 54 (A): ----- 0.390 ----- -1.699 1.228 ----- RESID 55 (S): ----- -0.059 ----- ----- 0.008 ----- RESID 56 (I): ----- 0.332 ----- -0.084 0.677 ----- RESID 57 (K): ----- 0.099 ----- -0.169 -0.713 -0.158 RESID 58 (I): ----- 0.646 ----- -0.511 -0.960 ----- RESID 59 (A): ----- 0.006 ----- 1.282 0.169 ----- RESID 62 (E): ----- -0.187 ----- 0.565 0.745 ----- RESID 63 (T): ----- 0.134 ----- -0.536 0.066 ----- RESID 64 (P): ----- -0.033 ----- 0.939 -0.196 ----- RESID 65 (D): ----- -0.037 ----- -0.991 -0.146 -0.145 RESID 66 (S): ----- ----- ----- ----- 0.260 -0.135 RESID 67 (K): ----- -0.078 ----- 1.660 0.642 ----- RESID 68 (V): ----- 0.976 ----- -1.194 1.924 ----- RESID 69 (R): ----- 0.088 ----- -2.381 -1.102 ----- RESID 70 (M): ----- -1.287 ----- 1.485 2.400 ----- RESID 71 (V): ----- 0.253 ----- -1.239 ----- ----- RESID 72 (V): ----- 0.200 ----- 0.264 -0.881 ----- RESID 73 (I): ----- -0.390 ----- 1.959 -0.488 0.425 RESID 74 (T): ----- -0.018 ----- -0.208 1.126 0.162 RESID 75 (G): ----- ----- ----- 0.970 ----- ----- RESID 76 (P): ----- 0.384 ----- 0.813 -0.411 ----- RESID 77 (P): ----- -0.123 ----- 0.905 ----- ----- RESID 78 (E): ----- -0.053 ----- 1.025 -0.211 0.739 RESID 79 (A): ----- 0.366 ----- -0.654 1.920 -0.664 RESID 80 (Q): ----- -0.224 ----- -0.475 ----- ----- RESID 81 (F): ----- -0.103 ----- -0.001 0.683 0.241 RESID 82 (K): ----- 0.140 ----- 0.645 ----- ----- RESID 83 (A): ----- -0.256 ----- 0.503 0.938 ----- RESID 85 (G): ----- ----- ----- 0.798 ----- ----- RESID 86 (R): ----- -0.042 ----- -0.324 0.509 ----- RESID 87 (I): ----- -0.337 ----- 1.814 -0.098 -0.052 RESID 88 (Y): ----- -0.450 ----- 1.652 0.465 -0.426 RESID 89 (G): ----- ----- ----- ----- ----- 0.171 RESID 90 (K): ----- 0.085 ----- -1.371 -0.230 ----- RESID 91 (L): ----- -0.458 ----- -0.427 -0.317 0.054 RESID 92 (K): ----- -0.065 ----- 1.038 0.310 ----- RESID 93 (E): ----- -0.008 ----- ----- 0.232 ----- RESID 94 (E): ----- 0.053 ----- 0.570 1.022 ----- RESID 95 (N): ----- 0.108 ----- 1.667 -0.026 ----- RESID 96 (F): ----- -0.085 ----- 1.671 -0.668 ----- RESID 97 (F): ----- -0.713 ----- 0.389 1.811 ----- RESID 98 (G): ----- ----- ----- -0.891 ----- 0.881 RESID 99 (P): ----- -0.300 ----- 0.153 -0.099 ----- RESID 100 (K): ----- 0.069 ----- -0.454 -0.152 0.547 RESID 101 (E): ----- 0.042 ----- -0.214 2.091 -0.554 RESID 102 (E): ----- 0.101 ----- -1.759 0.307 -0.355 RESID 103 (V): ----- -0.902 ----- -0.134 -0.477 0.068 RESID 104 (K): ----- 0.069 ----- 0.678 2.600 -0.866 RESID 105 (L): ----- 0.402 ----- -0.601 1.102 ----- RESID 106 (E): ----- 0.388 ----- 1.102 2.399 0.065 RESID 107 (T): ----- 0.792 ----- -1.288 2.108 0.404 RESID 108 (H): ----- 0.689 ----- -1.644 3.874 ----- RESID 109 (I): ----- -0.104 ----- 0.059 0.260 -0.067 RESID 110 (R): ----- 0.577 ----- -0.837 1.992 -0.202 RESID 111 (V): ----- 0.133 ----- -0.792 -2.210 0.058 RESID 112 (P): ----- 0.040 ----- -0.146 0.145 ----- RESID 113 (A): ----- -0.114 ----- 0.855 -0.700 0.590 RESID 114 (S): ----- -0.056 ----- 0.315 ----- ----- RESID 115 (A): ----- 0.238 ----- -1.852 1.998 0.157 RESID 116 (A): ----- -0.501 ----- 0.357 -0.105 -0.397 RESID 117 (G): ----- ----- ----- 0.705 ----- ----- RESID 118 (R): ----- -0.078 ----- ----- -0.327 ----- RESID 119 (V): ----- -0.088 ----- -0.459 -0.174 ----- RESID 120 (I): ----- -0.243 ----- ----- 1.646 ----- RESID 121 (G): ----- ----- ----- -1.572 ----- 0.477 RESID 125 (K): ----- -0.415 ----- ----- ----- ----- RESID 127 (V): ----- 0.186 ----- ----- ----- ----- RESID 128 (N): ----- 0.110 ----- -1.161 -0.245 0.309 RESID 129 (E): ----- ----- ----- ----- ----- 0.621 RESID 130 (L): ----- 0.131 ----- ----- 0.309 ----- RESID 131 (Q): ----- 0.228 ----- -0.037 0.711 ----- RESID 133 (L): ----- 0.046 ----- ----- 1.114 ----- RESID 134 (T): ----- 0.209 ----- -1.660 0.112 ----- RESID 135 (A): ----- 0.274 ----- 0.604 1.207 0.382 RESID 136 (A): ----- -0.016 ----- 0.566 -2.288 0.643 RESID 137 (E): ----- -0.127 ----- ----- 6.076 0.134 RESID 138 (V): ----- 0.482 ----- -0.633 1.649 -0.223 RESID 139 (V): ----- -0.267 ----- 0.590 2.451 0.219 RESID 140 (V): ----- -0.008 ----- 0.258 -0.242 ----- RESID 141 (P): ----- -0.311 ----- 0.406 -0.644 ----- RESID 142 (R): ----- -0.042 ----- -0.996 1.108 -0.118 RESID 143 (D): ----- -0.063 ----- -0.532 -1.620 0.848 RESID 144 (Q): ----- 0.115 ----- -0.905 1.948 -0.331 RESID 145 (T): ----- -0.063 ----- -0.362 1.179 0.533 RESID 146 (P): ----- -0.106 ----- 0.115 ----- ----- RESID 147 (D): ----- 0.171 ----- -2.843 0.540 -0.111 RESID 148 (E): ----- 0.075 ----- -0.098 -1.099 0.511 RESID 149 (N): ----- 0.139 ----- 0.058 0.130 0.823 RESID 150 (E): ----- -0.091 ----- -0.266 0.467 0.593 RESID 151 (Q): ----- -0.027 ----- 0.238 -2.807 0.673 RESID 152 (V): ----- -0.374 ----- 0.561 -1.359 -0.229 RESID 153 (I): ----- -0.199 ----- 1.442 0.331 0.850 RESID 154 (V): ----- -0.095 ----- 1.409 0.756 -0.381 RESID 155 (K): ----- 0.321 ----- -0.276 0.798 0.523 RESID 156 (I): ----- -0.196 ----- 0.116 2.166 0.548 RESID 157 (I): ----- 0.252 ----- 1.008 1.790 0.900 RESID 158 (G): ----- ----- ----- 0.384 ----- 0.433 RESID 159 (H): ----- 0.503 ----- 0.912 0.452 0.009 RESID 160 (F): ----- -0.625 ----- 2.897 0.891 ----- RESID 161 (Y): ----- -0.718 ----- 0.295 0.707 ----- RESID 162 (A): ----- -0.155 ----- 0.600 0.158 -1.016 RESID 163 (S): ----- -0.211 ----- -1.486 0.035 -0.389 RESID 164 (Q): ----- -0.567 ----- 0.228 -21.257 ----- RESID 165 (M): ----- -0.016 ----- -0.333 -0.418 ----- RESID 166 (A): ----- -0.048 ----- ----- -0.153 0.059 RESID 167 (Q): ----- -0.279 ----- 0.393 ----- -0.185 RESID 168 (R): ----- -0.171 ----- -5.743 0.008 -0.010 RESID 169 (K): ----- -0.004 ----- 0.179 0.070 0.671 RESID 170 (I): ----- -0.214 ----- 0.905 -1.073 -0.307 RESID 171 (R): ----- -0.133 ----- 1.607 -0.013 -0.430 RESID 172 (D): ----- -0.059 ----- 0.287 -0.416 0.290 RESID 173 (I): ----- -0.272 ----- 1.252 0.646 ----- RESID 174 (L): ----- -0.143 ----- -0.157 0.353 0.469 RESID 175 (A): ----- 0.155 ----- -0.742 0.513 0.391 RESID 176 (Q): ----- 0.044 ----- -0.757 0.225 0.144 RESID 177 (V): ----- 0.240 ----- -2.178 0.648 -0.548 RESID 179 (Q): ----- ----- ----- ----- ----- -0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 152 Average Difference: 0.012 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 128 Average Difference: -0.007 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 2.320 ppm Count: 122 Average Difference: -0.196 +/- 2.322 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 69 Average Difference: -0.132 +/- 0.449 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.328 -0.176 RESID 23 (E): HA 4.576 4.576 4.828 -0.252 RESID 23 (E): CA 55.105 55.105 54.717 0.388 RESID 23 (E): CB 32.431 32.431 33.040 -0.609 RESID 23 (E): H 7.926 7.926 8.848 -0.922 RESID 24 (T): HA 5.298 5.298 5.466 -0.168 RESID 24 (T): CA 62.286 62.286 61.053 1.233 RESID 24 (T): CB 70.759 70.759 69.959 0.800 RESID 25 (V): HA 4.435 4.435 4.749 -0.314 RESID 25 (V): CA 60.621 60.621 59.613 1.008 RESID 25 (V): CB 35.023 35.023 34.638 0.385 RESID 26 (H): HA 5.539 5.539 5.619 -0.080 RESID 26 (H): CA 52.142 52.142 53.833 -1.691 RESID 27 (V): HA 4.717 4.717 4.206 0.511 RESID 27 (V): CA 60.635 60.635 61.402 -0.767 RESID 27 (V): CB 35.238 35.238 33.611 1.627 RESID 27 (V): H 9.339 9.339 8.959 0.380 RESID 28 (F): HA 4.911 4.911 4.603 0.308 RESID 28 (F): CA 57.725 57.725 57.092 0.633 RESID 28 (F): CB 38.909 38.909 39.289 -0.380 RESID 29 (I): HA 4.886 4.886 4.698 0.188 RESID 29 (I): CA 57.114 57.114 56.710 0.404 RESID 29 (I): CB 38.915 38.915 40.173 -1.258 RESID 30 (P): HA 4.508 4.508 4.428 0.080 RESID 30 (P): CA 62.909 62.909 62.325 0.584 RESID 30 (P): CB 31.841 31.841 32.158 -0.317 RESID 31 (A): HA 3.593 3.593 3.913 -0.320 RESID 31 (A): CA 55.496 55.496 54.651 0.845 RESID 31 (A): CB 18.071 18.071 18.575 -0.504 RESID 32 (Q): HA 4.183 4.183 4.153 0.030 RESID 32 (Q): CA 57.341 57.341 57.201 0.140 RESID 32 (Q): CB 27.867 27.867 28.287 -0.420 RESID 33 (A): HA 3.958 3.958 4.303 -0.345 RESID 33 (A): CA 51.416 51.416 52.384 -0.968 RESID 33 (A): CB 19.084 19.084 19.890 -0.806 RESID 34 (V): HA 2.886 2.886 3.521 -0.635 RESID 34 (V): CA 67.342 67.342 65.553 1.789 RESID 34 (V): CB 31.522 31.522 31.821 -0.299 RESID 35 (G): CA 46.899 46.899 47.221 -0.322 RESID 36 (A): HA 2.993 2.993 4.383 -1.390 RESID 36 (A): CA 53.238 53.238 53.834 -0.596 RESID 36 (A): CB 18.247 18.247 18.480 -0.233 RESID 37 (I): HA 3.451 3.451 3.803 -0.352 RESID 37 (I): CA 60.517 60.517 61.659 -1.142 RESID 37 (I): CB 35.310 35.310 36.801 -1.491 RESID 38 (I): HA 3.889 3.889 3.734 0.155 RESID 38 (I): CA 64.581 64.581 64.414 0.167 RESID 38 (I): CB 38.840 38.840 38.542 0.298 RESID 39 (G): CA 47.152 47.152 44.747 2.405 RESID 40 (K): HA 4.580 4.580 3.880 0.700 RESID 40 (K): CA 58.370 58.370 58.563 -0.194 RESID 41 (K): CB 32.800 32.800 33.487 -0.687 RESID 44 (H): HA 4.342 4.342 4.363 -0.021 RESID 44 (H): CB 27.233 27.233 29.098 -1.865 RESID 45 (I): HA 3.888 3.888 3.546 0.342 RESID 45 (I): CA 64.638 64.638 63.376 1.262 RESID 45 (I): CB 37.250 37.250 37.602 -0.352 RESID 46 (K): HA 4.136 4.136 4.146 -0.010 RESID 46 (K): CA 59.603 59.603 58.487 1.116 RESID 46 (K): CB 32.470 32.470 32.312 0.158 RESID 47 (Q): HA 4.034 4.034 4.145 -0.111 RESID 48 (L): HA 4.042 4.042 4.486 -0.444 RESID 48 (L): CA 58.085 58.085 58.305 -0.220 RESID 48 (L): CB 42.371 42.371 41.376 0.995 RESID 49 (S): HA 4.183 4.183 4.042 0.141 RESID 49 (S): CA 61.932 61.932 61.727 0.204 RESID 50 (R): HA 4.159 4.159 4.144 0.015 RESID 50 (R): CA 58.431 58.431 59.505 -1.074 RESID 50 (R): CB 30.152 30.152 30.473 -0.320 RESID 51 (F): HA 4.322 4.322 4.325 -0.003 RESID 51 (F): CA 59.819 59.819 59.908 -0.089 RESID 51 (F): CB 39.525 39.525 38.718 0.807 RESID 52 (A): HA 3.763 3.763 3.748 0.015 RESID 52 (A): CA 52.378 52.378 51.864 0.514 RESID 52 (A): CB 19.378 19.378 18.693 0.685 RESID 52 (A): H 8.465 8.465 7.345 1.120 RESID 53 (S): CB 61.826 61.826 60.756 1.070 RESID 54 (A): HA 4.932 4.932 4.597 0.335 RESID 54 (A): CA 49.133 49.133 50.889 -1.756 RESID 54 (A): CB 23.398 23.398 22.094 1.304 RESID 55 (S): HA 4.766 4.766 4.650 0.116 RESID 55 (S): CB 63.541 63.541 63.235 0.306 RESID 56 (I): HA 4.992 4.992 4.359 0.633 RESID 56 (I): CA 60.191 60.191 60.696 -0.505 RESID 56 (I): CB 40.511 40.511 39.274 1.237 RESID 57 (K): HA 4.754 4.754 4.710 0.044 RESID 57 (K): CA 54.655 54.655 54.806 -0.152 RESID 57 (K): CB 36.326 36.326 37.207 -0.881 RESID 57 (K): H 8.732 8.732 8.666 0.066 RESID 58 (I): HA 4.711 4.711 4.061 0.650 RESID 58 (I): CA 60.597 60.597 59.101 1.496 RESID 58 (I): CB 37.464 37.464 36.988 0.476 RESID 59 (A): HA 4.508 4.508 4.376 0.132 RESID 59 (A): CA 51.688 51.688 50.468 1.220 RESID 59 (A): CB 18.359 18.359 18.340 0.019 RESID 62 (E): HA 4.039 4.039 4.084 -0.045 RESID 62 (E): CA 58.958 58.958 58.526 0.432 RESID 62 (E): CB 30.430 30.430 30.164 0.266 RESID 63 (T): HA 4.786 4.786 4.739 0.047 RESID 63 (T): CA 58.498 58.498 58.605 -0.107 RESID 63 (T): CB 69.943 69.943 70.822 -0.879 RESID 64 (P): HA 4.289 4.289 4.328 -0.039 RESID 64 (P): CA 64.733 64.733 64.290 0.443 RESID 64 (P): CB 31.673 31.673 31.691 -0.017 RESID 65 (D): HA 4.640 4.640 4.659 -0.019 RESID 65 (D): CA 52.859 52.859 52.896 -0.037 RESID 65 (D): CB 40.460 40.460 40.326 0.134 RESID 65 (D): H 7.985 7.985 8.137 -0.152 RESID 66 (S): CB 63.942 63.942 63.775 0.167 RESID 66 (S): H 7.515 7.515 7.717 -0.202 RESID 67 (K): HA 4.343 4.343 4.220 0.123 RESID 67 (K): CA 57.242 57.242 57.654 -0.412 RESID 67 (K): CB 32.803 32.803 32.865 -0.062 RESID 68 (V): HA 5.193 5.193 4.233 0.960 RESID 68 (V): CA 58.972 58.972 60.429 -1.457 RESID 68 (V): CB 36.216 36.216 34.407 1.809 RESID 69 (R): HA 4.692 4.692 4.575 0.117 RESID 69 (R): CA 52.273 52.273 54.329 -2.056 RESID 69 (R): CB 32.761 32.761 33.878 -1.117 RESID 70 (M): HA 3.798 3.798 5.406 -1.608 RESID 70 (M): CA 55.444 55.444 54.533 0.911 RESID 70 (M): CB 36.034 36.034 35.242 0.792 RESID 71 (V): HA 4.312 4.312 4.377 -0.065 RESID 71 (V): CA 60.897 60.897 61.222 -0.325 RESID 72 (V): HA 4.662 4.662 4.179 0.483 RESID 72 (V): CA 61.766 61.766 61.463 0.303 RESID 72 (V): CB 31.464 31.464 32.006 -0.542 RESID 73 (I): HA 4.933 4.933 5.167 -0.234 RESID 73 (I): CA 60.790 60.790 58.830 1.960 RESID 73 (I): CB 40.101 40.101 40.268 -0.167 RESID 73 (I): H 8.981 8.981 8.323 0.658 RESID 74 (T): HA 5.630 5.630 5.617 0.013 RESID 74 (T): CA 60.813 60.813 61.091 -0.278 RESID 74 (T): CB 70.966 70.966 70.286 0.680 RESID 74 (T): H 9.227 9.227 8.945 0.282 RESID 75 (G): CA 45.032 45.032 43.914 1.118 RESID 76 (P): HA 5.169 5.169 5.225 -0.056 RESID 76 (P): CA 62.448 62.448 61.233 1.215 RESID 76 (P): CB 30.567 30.567 31.011 -0.444 RESID 77 (P): HA 3.960 3.960 4.111 -0.151 RESID 77 (P): CA 67.086 67.086 65.975 1.111 RESID 78 (E): HA 4.135 4.135 4.121 0.014 RESID 78 (E): CA 59.899 59.899 59.343 0.556 RESID 78 (E): CB 29.030 29.030 29.033 -0.003 RESID 78 (E): H 9.555 9.555 8.698 0.857 RESID 79 (A): HA 4.369 4.369 4.067 0.302 RESID 79 (A): CA 54.273 54.273 54.760 -0.487 RESID 79 (A): CB 20.129 20.129 18.376 1.753 RESID 79 (A): H 7.018 7.018 7.711 -0.693 RESID 80 (Q): HA 3.782 3.782 4.043 -0.261 RESID 80 (Q): CA 58.141 58.141 58.705 -0.564 RESID 81 (F): HA 4.104 4.104 4.272 -0.168 RESID 81 (F): CA 61.409 61.409 62.474 -1.065 RESID 81 (F): CB 39.530 39.530 39.073 0.457 RESID 81 (F): H 8.005 8.005 8.031 -0.026 RESID 82 (K): HA 3.997 3.997 4.039 -0.042 RESID 82 (K): CA 60.011 60.011 59.028 0.984 RESID 83 (A): HA 3.937 3.937 4.041 -0.104 RESID 83 (A): CA 55.239 55.239 54.944 0.295 RESID 83 (A): CB 19.027 19.027 18.289 0.738 RESID 85 (G): CA 47.426 47.426 46.373 1.054 RESID 86 (R): HA 4.155 4.155 4.238 -0.083 RESID 86 (R): CA 57.053 57.053 57.424 -0.371 RESID 86 (R): CB 30.173 30.173 29.688 0.485 RESID 87 (I): HA 3.484 3.484 3.853 -0.369 RESID 87 (I): CA 65.702 65.702 63.008 2.694 RESID 87 (I): CB 37.382 37.382 37.452 -0.070 RESID 87 (I): H 7.681 7.681 7.334 0.347 RESID 88 (Y): HA 3.798 3.798 4.241 -0.443 RESID 88 (Y): CA 62.987 62.987 61.599 1.388 RESID 88 (Y): CB 38.104 38.104 37.432 0.672 RESID 88 (Y): H 8.021 8.021 8.227 -0.206 RESID 89 (G): H 8.005 8.005 8.023 -0.018 RESID 90 (K): HA 4.177 4.177 4.195 -0.018 RESID 90 (K): CA 57.418 57.418 58.614 -1.196 RESID 90 (K): CB 31.390 31.390 31.846 -0.456 RESID 91 (L): HA 4.138 4.138 4.426 -0.288 RESID 91 (L): CA 57.805 57.805 57.963 -0.158 RESID 91 (L): CB 40.733 40.733 41.219 -0.486 RESID 91 (L): H 7.545 7.545 7.576 -0.031 RESID 92 (K): HA 4.316 4.316 4.530 -0.214 RESID 92 (K): CA 58.765 58.765 58.554 0.211 RESID 92 (K): CB 32.134 32.134 32.200 -0.066 RESID 93 (E): HA 4.085 4.085 4.115 -0.030 RESID 93 (E): CB 29.938 29.938 29.675 0.263 RESID 94 (E): HA 4.259 4.259 4.154 0.105 RESID 94 (E): CA 55.394 55.394 55.218 0.176 RESID 94 (E): CB 29.535 29.535 29.704 -0.169 RESID 95 (N): HA 4.508 4.508 3.979 0.529 RESID 95 (N): CA 55.499 55.499 54.057 1.442 RESID 95 (N): CB 37.054 37.054 36.098 0.956 RESID 96 (F): HA 4.157 4.157 4.099 0.058 RESID 96 (F): CA 61.630 61.630 61.392 0.238 RESID 96 (F): CB 38.473 38.473 38.779 -0.306 RESID 97 (F): HA 4.551 4.551 4.447 0.104 RESID 97 (F): CA 57.092 57.092 58.244 -1.152 RESID 97 (F): CB 41.072 41.072 39.280 1.792 RESID 98 (G): CA 44.746 44.746 43.968 0.778 RESID 98 (G): H 8.539 8.539 6.317 2.222 RESID 99 (P): HA 4.378 4.378 4.167 0.211 RESID 99 (P): CA 64.940 64.940 64.434 0.506 RESID 99 (P): CB 31.991 31.991 32.293 -0.302 RESID 100 (K): HA 4.359 4.359 4.390 -0.031 RESID 100 (K): CA 55.906 55.906 55.459 0.447 RESID 100 (K): CB 31.991 31.991 32.541 -0.550 RESID 100 (K): H 8.622 8.622 7.826 0.796 RESID 101 (E): HA 4.388 4.388 4.324 0.064 RESID 101 (E): CA 55.906 55.906 56.839 -0.933 RESID 101 (E): CB 32.523 32.523 30.076 2.447 RESID 101 (E): H 7.569 7.569 7.958 -0.389 RESID 102 (E): HA 4.296 4.296 4.153 0.143 RESID 102 (E): CA 55.375 55.375 56.619 -1.244 RESID 102 (E): CB 30.397 30.397 30.405 -0.008 RESID 102 (E): H 8.440 8.440 8.530 -0.090 RESID 103 (V): HA 2.768 2.768 2.946 -0.178 RESID 103 (V): CA 63.346 63.346 63.122 0.224 RESID 103 (V): CB 31.991 31.991 31.936 0.055 RESID 103 (V): H 8.552 8.552 7.820 0.732 RESID 104 (K): HA 4.614 4.614 4.645 -0.031 RESID 104 (K): CA 55.375 55.375 55.166 0.209 RESID 104 (K): CB 35.180 35.180 32.304 2.876 RESID 104 (K): H 6.924 6.924 7.944 -1.020 RESID 105 (L): HA 4.911 4.911 4.668 0.243 RESID 105 (L): CA 52.717 52.717 53.422 -0.705 RESID 105 (L): CB 45.277 45.277 44.480 0.797 RESID 106 (E): HA 4.908 4.908 4.778 0.130 RESID 106 (E): CA 57.055 57.055 55.931 1.124 RESID 106 (E): CB 32.070 32.070 30.114 1.956 RESID 106 (E): H 8.982 8.982 8.902 0.080 RESID 107 (T): HA 5.524 5.524 4.700 0.824 RESID 107 (T): CA 61.220 61.220 61.923 -0.703 RESID 107 (T): CB 71.849 71.849 70.728 1.121 RESID 107 (T): H 9.357 9.357 8.979 0.378 RESID 108 (H): HA 6.061 6.061 5.504 0.557 RESID 108 (H): CA 53.249 53.249 54.248 -0.999 RESID 108 (H): CB 35.180 35.180 31.887 3.293 RESID 109 (I): HA 4.640 4.640 4.697 -0.057 RESID 109 (I): CA 59.095 59.095 59.611 -0.516 RESID 109 (I): CB 41.026 41.026 40.245 0.781 RESID 109 (I): H 8.818 8.818 8.001 0.817 RESID 110 (R): HA 5.234 5.234 4.831 0.403 RESID 110 (R): CA 54.843 54.843 54.115 0.728 RESID 110 (R): CB 31.991 31.991 29.692 2.299 RESID 110 (R): H 8.568 8.568 8.730 -0.162 RESID 111 (V): HA 4.874 4.874 4.823 0.051 RESID 111 (V): CA 56.969 56.969 57.818 -0.849 RESID 111 (V): CB 33.585 33.585 33.013 0.572 RESID 111 (V): H 8.935 8.935 8.352 0.583 RESID 112 (P): HA 4.499 4.499 4.642 -0.143 RESID 112 (P): CA 63.346 63.346 63.086 0.260 RESID 112 (P): CB 31.991 31.991 31.831 0.160 RESID 113 (A): HA 3.910 3.910 3.983 -0.073 RESID 113 (A): CA 55.906 55.906 55.558 0.348 RESID 113 (A): CB 18.174 18.174 18.625 -0.451 RESID 113 (A): H 9.220 9.220 8.719 0.501 RESID 114 (S): HA 4.210 4.210 4.303 -0.093 RESID 114 (S): CA 60.157 60.157 60.407 -0.250 RESID 115 (A): HA 4.485 4.485 4.044 0.441 RESID 115 (A): CA 52.186 52.186 54.242 -2.056 RESID 115 (A): CB 20.299 20.299 18.091 2.208 RESID 115 (A): H 7.752 7.752 7.728 0.024 RESID 116 (A): HA 3.587 3.587 4.085 -0.498 RESID 116 (A): CA 55.375 55.375 54.749 0.626 RESID 116 (A): CB 18.174 18.174 18.287 -0.113 RESID 116 (A): H 7.429 7.429 7.772 -0.343 RESID 117 (G): CA 46.340 46.340 46.361 -0.021 RESID 118 (R): HA 4.177 4.177 4.192 -0.015 RESID 118 (R): CB 30.397 30.397 30.309 0.088 RESID 119 (V): HA 3.652 3.652 3.846 -0.194 RESID 119 (V): CA 64.940 64.940 64.878 0.062 RESID 119 (V): CB 31.991 31.991 31.979 0.012 RESID 120 (I): HA 3.827 3.827 3.913 -0.086 RESID 120 (I): CB 39.431 39.431 37.933 1.498 RESID 121 (G): CA 43.062 43.062 44.101 -1.039 RESID 121 (G): H 7.924 7.924 7.539 0.385 RESID 125 (K): HA 4.147 4.147 3.892 0.255 RESID 127 (V): HA 3.919 3.919 3.762 0.157 RESID 128 (N): HA 4.488 4.488 4.397 0.091 RESID 128 (N): CA 55.375 55.375 56.239 -0.864 RESID 128 (N): CB 38.368 38.368 38.399 -0.031 RESID 128 (N): H 8.050 8.050 7.619 0.431 RESID 129 (E): H 8.138 8.138 7.565 0.573 RESID 130 (L): HA 4.060 4.060 3.834 0.226 RESID 130 (L): CB 42.088 42.088 41.875 0.213 RESID 131 (Q): HA 4.294 4.294 4.197 0.097 RESID 131 (Q): CA 59.095 59.095 58.340 0.755 RESID 131 (Q): CB 29.281 29.281 28.963 0.318 RESID 133 (L): HA 4.271 4.271 4.365 -0.094 RESID 133 (L): CB 43.151 43.151 42.412 0.739 RESID 134 (T): HA 4.324 4.324 4.160 0.164 RESID 134 (T): CA 61.752 61.752 63.712 -1.960 RESID 134 (T): CB 70.047 70.047 69.796 0.251 RESID 135 (A): HA 4.107 4.107 4.004 0.103 RESID 135 (A): CA 53.780 53.780 53.004 0.776 RESID 135 (A): CB 18.174 18.174 16.691 1.483 RESID 135 (A): H 8.013 8.013 7.680 0.333 RESID 136 (A): HA 4.539 4.539 4.653 -0.114 RESID 136 (A): CA 51.123 51.123 50.616 0.507 RESID 136 (A): CB 19.768 19.768 21.732 -1.964 RESID 136 (A): H 8.011 8.011 7.499 0.512 RESID 137 (E): HA 4.431 4.431 4.622 -0.191 RESID 137 (E): CB 36.243 36.243 31.385 4.858 RESID 137 (E): H 8.439 8.439 8.463 -0.024 RESID 138 (V): HA 4.882 4.882 4.750 0.132 RESID 138 (V): CA 61.220 61.220 60.731 0.489 RESID 138 (V): CB 33.585 33.585 31.738 1.847 RESID 138 (V): H 8.280 8.280 8.590 -0.310 RESID 139 (V): HA 4.221 4.221 4.468 -0.247 RESID 139 (V): CA 60.689 60.689 60.117 0.572 RESID 139 (V): CB 36.243 36.243 34.838 1.405 RESID 139 (V): H 9.055 9.055 8.795 0.260 RESID 140 (V): HA 4.622 4.622 4.425 0.197 RESID 140 (V): CA 58.563 58.563 59.562 -0.999 RESID 140 (V): CB 31.991 31.991 32.085 -0.094 RESID 141 (P): HA 4.229 4.229 4.392 -0.163 RESID 141 (P): CA 63.346 63.346 62.368 0.978 RESID 141 (P): CB 31.460 31.460 32.332 -0.872 RESID 142 (R): HA 4.234 4.234 4.297 -0.063 RESID 142 (R): CA 56.437 56.437 55.751 0.686 RESID 142 (R): CB 30.928 30.928 30.136 0.792 RESID 142 (R): H 8.499 8.499 8.414 0.085 RESID 143 (D): HA 4.410 4.410 4.442 -0.032 RESID 143 (D): CA 54.312 54.312 55.102 -0.790 RESID 143 (D): CB 39.431 39.431 40.940 -1.509 RESID 143 (D): H 8.691 8.691 8.648 0.043 RESID 144 (Q): HA 4.365 4.365 4.351 0.014 RESID 144 (Q): CA 55.056 55.056 56.456 -1.400 RESID 144 (Q): CB 31.069 31.069 29.820 1.250 RESID 144 (Q): H 7.898 7.898 8.570 -0.672 RESID 145 (T): HA 4.619 4.619 4.842 -0.223 RESID 145 (T): CA 59.626 59.626 59.136 0.490 RESID 145 (T): CB 70.255 70.255 70.274 -0.019 RESID 145 (T): H 8.695 8.695 7.841 0.854 RESID 146 (P): HA 4.340 4.340 4.590 -0.250 RESID 146 (P): CA 62.815 62.815 62.448 0.367 RESID 147 (D): HA 4.549 4.549 4.364 0.185 RESID 147 (D): CA 52.717 52.717 56.272 -3.555 RESID 147 (D): CB 41.026 41.026 40.631 0.395 RESID 147 (D): H 8.506 8.506 8.525 -0.019 RESID 148 (E): HA 4.170 4.170 4.026 0.144 RESID 148 (E): CA 58.563 58.563 58.719 -0.156 RESID 148 (E): CB 28.271 28.271 29.532 -1.261 RESID 148 (E): H 9.159 9.159 8.346 0.813 RESID 149 (N): HA 4.936 4.936 4.676 0.260 RESID 149 (N): CA 52.717 52.717 53.309 -0.592 RESID 149 (N): CB 39.431 39.431 39.209 0.222 RESID 149 (N): H 8.364 8.364 7.774 0.590 RESID 150 (E): HA 3.771 3.771 3.954 -0.183 RESID 150 (E): CA 57.500 57.500 57.742 -0.242 RESID 150 (E): CB 27.850 27.850 27.525 0.325 RESID 150 (E): H 8.542 8.542 7.707 0.835 RESID 151 (Q): HA 5.021 5.021 5.209 -0.188 RESID 151 (Q): CA 54.843 54.843 54.783 0.060 RESID 151 (Q): CB 31.069 31.069 33.166 -2.097 RESID 151 (Q): H 8.441 8.441 7.577 0.864 RESID 152 (V): HA 4.582 4.582 4.671 -0.089 RESID 152 (V): CA 58.563 58.563 58.907 -0.344 RESID 152 (V): CB 34.117 34.117 35.555 -1.438 RESID 152 (V): H 8.999 8.999 9.204 -0.205 RESID 153 (I): HA 4.628 4.628 4.533 0.095 RESID 153 (I): CA 61.220 61.220 60.123 1.097 RESID 153 (I): CB 40.494 40.494 41.101 -0.607 RESID 153 (I): H 8.972 8.972 8.260 0.712 RESID 154 (V): HA 4.234 4.234 4.626 -0.392 RESID 154 (V): CA 61.752 61.752 59.247 2.505 RESID 154 (V): CB 33.585 33.585 35.362 -1.777 RESID 154 (V): H 8.557 8.557 7.924 0.633 RESID 155 (K): HA 5.154 5.154 4.877 0.277 RESID 155 (K): CA 54.843 54.843 54.714 0.129 RESID 155 (K): CB 34.648 34.648 34.337 0.311 RESID 155 (K): H 8.951 8.951 8.292 0.659 RESID 156 (I): HA 5.035 5.035 5.255 -0.220 RESID 156 (I): CA 60.157 60.157 59.992 0.165 RESID 156 (I): CB 41.557 41.557 39.715 1.842 RESID 156 (I): H 9.538 9.538 9.031 0.507 RESID 157 (I): HA 5.101 5.101 4.590 0.511 RESID 157 (I): CA 60.689 60.689 59.671 1.018 RESID 157 (I): CB 40.494 40.494 40.041 0.453 RESID 157 (I): H 9.468 9.468 8.597 0.871 RESID 158 (G): CA 45.809 45.809 45.215 0.594 RESID 158 (G): H 8.236 8.236 8.209 0.027 RESID 159 (H): HA 5.545 5.545 4.862 0.683 RESID 159 (H): CA 55.375 55.375 55.632 -0.257 RESID 159 (H): CB 31.460 31.460 32.002 -0.542 RESID 159 (H): H 7.986 7.986 8.760 -0.774 RESID 160 (F): HA 3.186 3.186 3.112 0.074 RESID 160 (F): CA 62.283 62.283 60.890 1.393 RESID 160 (F): CB 38.368 38.368 38.288 0.079 RESID 161 (Y): HA 3.440 3.440 3.680 -0.240 RESID 161 (Y): CA 62.283 62.283 61.737 0.546 RESID 161 (Y): CB 37.837 37.837 37.155 0.682 RESID 162 (A): HA 4.052 4.052 4.189 -0.137 RESID 162 (A): CA 54.843 54.843 54.233 0.610 RESID 162 (A): CB 18.705 18.705 18.384 0.321 RESID 162 (A): H 7.458 7.458 8.252 -0.794 RESID 163 (S): HA 3.832 3.832 4.078 -0.246 RESID 163 (S): CA 60.050 60.050 62.338 -2.288 RESID 163 (S): CB 63.346 63.346 63.381 -0.035 RESID 163 (S): H 8.403 8.403 8.450 -0.047 RESID 164 (Q): HA 3.610 3.610 3.983 -0.373 RESID 164 (Q): CA 58.563 58.563 58.622 -0.059 RESID 164 (Q): CB 6.594 6.594 27.970 -21.376 RESID 165 (M): HA 4.048 4.048 4.140 -0.092 RESID 165 (M): CA 58.563 58.563 58.542 0.021 RESID 165 (M): CB 31.991 31.991 32.436 -0.445 RESID 166 (A): HA 3.918 3.918 4.012 -0.094 RESID 166 (A): CB 18.076 18.076 18.248 -0.172 RESID 166 (A): H 8.208 8.208 7.830 0.378 RESID 167 (Q): HA 3.628 3.628 3.901 -0.273 RESID 167 (Q): CA 60.157 60.157 59.544 0.613 RESID 167 (Q): H 8.393 8.393 8.513 -0.120 RESID 168 (R): HA 3.890 3.890 4.043 -0.153 RESID 168 (R): CA 53.036 53.036 59.065 -6.029 RESID 168 (R): CB 29.865 29.865 29.797 0.068 RESID 168 (R): H 8.220 8.220 8.036 0.184 RESID 169 (K): HA 4.133 4.133 4.136 -0.003 RESID 169 (K): CA 58.563 58.563 58.665 -0.102 RESID 169 (K): CB 31.991 31.991 31.889 0.102 RESID 169 (K): H 8.042 8.042 7.396 0.646 RESID 170 (I): HA 3.530 3.530 3.758 -0.228 RESID 170 (I): CA 65.472 65.472 64.559 0.913 RESID 170 (I): CB 36.774 36.774 37.870 -1.096 RESID 170 (I): H 8.190 8.190 8.016 0.174 RESID 171 (R): HA 3.867 3.867 4.033 -0.166 RESID 171 (R): CA 60.051 60.051 58.434 1.617 RESID 171 (R): CB 29.334 29.334 29.266 0.068 RESID 171 (R): H 7.984 7.984 7.928 0.056 RESID 172 (D): HA 4.429 4.429 4.530 -0.101 RESID 172 (D): CA 57.500 57.500 56.955 0.545 RESID 172 (D): CB 40.494 40.494 41.062 -0.568 RESID 172 (D): H 7.993 7.993 7.685 0.308 RESID 173 (I): HA 3.650 3.650 4.117 -0.467 RESID 173 (I): CA 65.472 65.472 63.781 1.691 RESID 173 (I): CB 38.368 38.368 37.664 0.704 RESID 174 (L): HA 3.895 3.895 3.958 -0.063 RESID 174 (L): CA 57.500 57.500 57.542 -0.042 RESID 174 (L): CB 41.026 41.026 40.782 0.244 RESID 174 (L): H 8.270 8.270 7.602 0.668 RESID 175 (A): HA 4.144 4.144 3.995 0.149 RESID 175 (A): CA 54.056 54.056 55.123 -1.067 RESID 175 (A): CB 18.705 18.705 18.077 0.628 RESID 175 (A): H 7.960 7.960 7.789 0.171 RESID 176 (Q): HA 4.093 4.093 4.057 0.036 RESID 176 (Q): CA 58.054 58.054 58.768 -0.714 RESID 176 (Q): CB 29.070 29.070 28.755 0.315 RESID 176 (Q): H 7.696 7.696 7.634 0.062 RESID 177 (V): HA 3.825 3.825 3.778 0.047 RESID 177 (V): CA 64.051 64.051 65.366 -1.315 RESID 177 (V): CB 32.068 32.068 30.908 1.160 RESID 177 (V): H 7.850 7.850 7.483 0.367 RESID 179 (Q): H 7.862 7.862 8.248 -0.386 N HA C CA CB H RESID 23 (E): ----- -0.252 ----- 0.388 -0.609 -0.922 RESID 24 (T): ----- -0.168 ----- 1.233 0.800 ----- RESID 25 (V): ----- -0.314 ----- 1.008 0.385 ----- RESID 26 (H): ----- -0.080 ----- -1.691 ----- ----- RESID 27 (V): ----- 0.511 ----- -0.767 1.627 0.380 RESID 28 (F): ----- 0.308 ----- 0.633 -0.380 ----- RESID 29 (I): ----- 0.188 ----- 0.404 -1.258 ----- RESID 30 (P): ----- 0.080 ----- 0.584 -0.317 ----- RESID 31 (A): ----- -0.320 ----- 0.845 -0.504 ----- RESID 32 (Q): ----- 0.030 ----- 0.140 -0.420 ----- RESID 33 (A): ----- -0.345 ----- -0.968 -0.806 ----- RESID 34 (V): ----- -0.635 ----- 1.789 -0.299 ----- RESID 35 (G): ----- ----- ----- -0.322 ----- ----- RESID 36 (A): ----- -1.390 ----- -0.596 -0.233 ----- RESID 37 (I): ----- -0.352 ----- -1.142 -1.491 ----- RESID 38 (I): ----- 0.155 ----- 0.167 0.298 ----- RESID 39 (G): ----- ----- ----- 2.405 ----- ----- RESID 40 (K): ----- 0.700 ----- -0.194 ----- ----- RESID 41 (K): ----- ----- ----- ----- -0.687 ----- RESID 44 (H): ----- -0.021 ----- ----- -1.865 ----- RESID 45 (I): ----- 0.342 ----- 1.262 -0.352 ----- RESID 46 (K): ----- -0.010 ----- 1.116 0.158 ----- RESID 47 (Q): ----- -0.111 ----- ----- ----- ----- RESID 48 (L): ----- -0.444 ----- -0.220 0.995 ----- RESID 49 (S): ----- 0.141 ----- 0.204 ----- ----- RESID 50 (R): ----- 0.015 ----- -1.074 -0.320 ----- RESID 51 (F): ----- -0.003 ----- -0.089 0.807 ----- RESID 52 (A): ----- 0.015 ----- 0.514 0.685 1.120 RESID 53 (S): ----- ----- ----- ----- 1.070 ----- RESID 54 (A): ----- 0.335 ----- -1.756 1.304 ----- RESID 55 (S): ----- 0.116 ----- ----- 0.306 ----- RESID 56 (I): ----- 0.633 ----- -0.505 1.237 ----- RESID 57 (K): ----- 0.044 ----- -0.152 -0.881 0.066 RESID 58 (I): ----- 0.650 ----- 1.496 0.476 ----- RESID 59 (A): ----- 0.132 ----- 1.220 0.019 ----- RESID 62 (E): ----- -0.045 ----- 0.432 0.266 ----- RESID 63 (T): ----- 0.047 ----- -0.107 -0.879 ----- RESID 64 (P): ----- -0.039 ----- 0.443 -0.017 ----- RESID 65 (D): ----- -0.019 ----- -0.037 0.134 -0.152 RESID 66 (S): ----- ----- ----- ----- 0.167 -0.202 RESID 67 (K): ----- 0.123 ----- -0.412 -0.062 ----- RESID 68 (V): ----- 0.960 ----- -1.457 1.809 ----- RESID 69 (R): ----- 0.117 ----- -2.056 -1.117 ----- RESID 70 (M): ----- -1.608 ----- 0.911 0.792 ----- RESID 71 (V): ----- -0.065 ----- -0.325 ----- ----- RESID 72 (V): ----- 0.483 ----- 0.303 -0.542 ----- RESID 73 (I): ----- -0.234 ----- 1.960 -0.167 0.658 RESID 74 (T): ----- 0.013 ----- -0.278 0.680 0.282 RESID 75 (G): ----- ----- ----- 1.118 ----- ----- RESID 76 (P): ----- -0.056 ----- 1.215 -0.444 ----- RESID 77 (P): ----- -0.151 ----- 1.111 ----- ----- RESID 78 (E): ----- 0.014 ----- 0.556 -0.003 0.857 RESID 79 (A): ----- 0.302 ----- -0.487 1.753 -0.693 RESID 80 (Q): ----- -0.261 ----- -0.564 ----- ----- RESID 81 (F): ----- -0.168 ----- -1.065 0.457 -0.026 RESID 82 (K): ----- -0.042 ----- 0.984 ----- ----- RESID 83 (A): ----- -0.104 ----- 0.295 0.738 ----- RESID 85 (G): ----- ----- ----- 1.054 ----- ----- RESID 86 (R): ----- -0.083 ----- -0.371 0.485 ----- RESID 87 (I): ----- -0.369 ----- 2.694 -0.070 0.347 RESID 88 (Y): ----- -0.443 ----- 1.388 0.672 -0.206 RESID 89 (G): ----- ----- ----- ----- ----- -0.018 RESID 90 (K): ----- -0.018 ----- -1.196 -0.456 ----- RESID 91 (L): ----- -0.288 ----- -0.158 -0.486 -0.031 RESID 92 (K): ----- -0.214 ----- 0.211 -0.066 ----- RESID 93 (E): ----- -0.030 ----- ----- 0.263 ----- RESID 94 (E): ----- 0.105 ----- 0.176 -0.169 ----- RESID 95 (N): ----- 0.529 ----- 1.442 0.956 ----- RESID 96 (F): ----- 0.058 ----- 0.238 -0.306 ----- RESID 97 (F): ----- 0.104 ----- -1.152 1.792 ----- RESID 98 (G): ----- ----- ----- 0.778 ----- 2.222 RESID 99 (P): ----- 0.211 ----- 0.506 -0.302 ----- RESID 100 (K): ----- -0.031 ----- 0.447 -0.550 0.796 RESID 101 (E): ----- 0.064 ----- -0.933 2.447 -0.389 RESID 102 (E): ----- 0.143 ----- -1.244 -0.008 -0.090 RESID 103 (V): ----- -0.178 ----- 0.224 0.055 0.732 RESID 104 (K): ----- -0.031 ----- 0.209 2.876 -1.020 RESID 105 (L): ----- 0.243 ----- -0.705 0.797 ----- RESID 106 (E): ----- 0.130 ----- 1.124 1.956 0.080 RESID 107 (T): ----- 0.824 ----- -0.703 1.121 0.378 RESID 108 (H): ----- 0.557 ----- -0.999 3.293 ----- RESID 109 (I): ----- -0.057 ----- -0.516 0.781 0.817 RESID 110 (R): ----- 0.403 ----- 0.728 2.299 -0.162 RESID 111 (V): ----- 0.051 ----- -0.849 0.572 0.583 RESID 112 (P): ----- -0.143 ----- 0.260 0.160 ----- RESID 113 (A): ----- -0.073 ----- 0.348 -0.451 0.501 RESID 114 (S): ----- -0.093 ----- -0.250 ----- ----- RESID 115 (A): ----- 0.441 ----- -2.056 2.208 0.024 RESID 116 (A): ----- -0.498 ----- 0.626 -0.113 -0.343 RESID 117 (G): ----- ----- ----- -0.021 ----- ----- RESID 118 (R): ----- -0.015 ----- ----- 0.088 ----- RESID 119 (V): ----- -0.194 ----- 0.062 0.012 ----- RESID 120 (I): ----- -0.086 ----- ----- 1.498 ----- RESID 121 (G): ----- ----- ----- -1.039 ----- 0.385 RESID 125 (K): ----- 0.255 ----- ----- ----- ----- RESID 127 (V): ----- 0.157 ----- ----- ----- ----- RESID 128 (N): ----- 0.091 ----- -0.864 -0.031 0.431 RESID 129 (E): ----- ----- ----- ----- ----- 0.573 RESID 130 (L): ----- 0.226 ----- ----- 0.213 ----- RESID 131 (Q): ----- 0.097 ----- 0.755 0.318 ----- RESID 133 (L): ----- -0.094 ----- ----- 0.739 ----- RESID 134 (T): ----- 0.164 ----- -1.960 0.251 ----- RESID 135 (A): ----- 0.103 ----- 0.776 1.483 0.333 RESID 136 (A): ----- -0.114 ----- 0.507 -1.964 0.512 RESID 137 (E): ----- -0.191 ----- ----- 4.858 -0.024 RESID 138 (V): ----- 0.132 ----- 0.489 1.847 -0.310 RESID 139 (V): ----- -0.247 ----- 0.572 1.405 0.260 RESID 140 (V): ----- 0.197 ----- -0.999 -0.094 ----- RESID 141 (P): ----- -0.163 ----- 0.978 -0.872 ----- RESID 142 (R): ----- -0.063 ----- 0.686 0.792 0.085 RESID 143 (D): ----- -0.032 ----- -0.790 -1.509 0.043 RESID 144 (Q): ----- 0.014 ----- -1.400 1.250 -0.672 RESID 145 (T): ----- -0.223 ----- 0.490 -0.019 0.854 RESID 146 (P): ----- -0.250 ----- 0.367 ----- ----- RESID 147 (D): ----- 0.185 ----- -3.555 0.395 -0.019 RESID 148 (E): ----- 0.144 ----- -0.156 -1.261 0.813 RESID 149 (N): ----- 0.260 ----- -0.592 0.222 0.590 RESID 150 (E): ----- -0.183 ----- -0.242 0.325 0.835 RESID 151 (Q): ----- -0.188 ----- 0.060 -2.097 0.864 RESID 152 (V): ----- -0.089 ----- -0.344 -1.438 -0.205 RESID 153 (I): ----- 0.095 ----- 1.097 -0.607 0.712 RESID 154 (V): ----- -0.392 ----- 2.505 -1.777 0.633 RESID 155 (K): ----- 0.277 ----- 0.129 0.311 0.659 RESID 156 (I): ----- -0.220 ----- 0.165 1.842 0.507 RESID 157 (I): ----- 0.511 ----- 1.018 0.453 0.871 RESID 158 (G): ----- ----- ----- 0.594 ----- 0.027 RESID 159 (H): ----- 0.683 ----- -0.257 -0.542 -0.774 RESID 160 (F): ----- 0.074 ----- 1.393 0.079 ----- RESID 161 (Y): ----- -0.240 ----- 0.546 0.682 ----- RESID 162 (A): ----- -0.137 ----- 0.610 0.321 -0.794 RESID 163 (S): ----- -0.246 ----- -2.288 -0.035 -0.047 RESID 164 (Q): ----- -0.373 ----- -0.059 -21.376 ----- RESID 165 (M): ----- -0.092 ----- 0.021 -0.445 ----- RESID 166 (A): ----- -0.094 ----- ----- -0.172 0.378 RESID 167 (Q): ----- -0.273 ----- 0.613 ----- -0.120 RESID 168 (R): ----- -0.153 ----- -6.029 0.068 0.184 RESID 169 (K): ----- -0.003 ----- -0.102 0.102 0.646 RESID 170 (I): ----- -0.228 ----- 0.913 -1.096 0.174 RESID 171 (R): ----- -0.166 ----- 1.617 0.068 0.056 RESID 172 (D): ----- -0.101 ----- 0.545 -0.568 0.308 RESID 173 (I): ----- -0.467 ----- 1.691 0.704 ----- RESID 174 (L): ----- -0.063 ----- -0.042 0.244 0.668 RESID 175 (A): ----- 0.149 ----- -1.067 0.628 0.171 RESID 176 (Q): ----- 0.036 ----- -0.714 0.315 0.062 RESID 177 (V): ----- 0.047 ----- -1.315 1.160 0.367 RESID 179 (Q): ----- ----- ----- ----- ----- -0.386 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 152 Average Difference: -0.003 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 128 Average Difference: -0.040 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 122 Average Difference: -0.081 +/- 2.227 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 69 Average Difference: -0.218 +/- 0.539 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.572 -0.420 RESID 23 (E): HA 4.576 4.576 4.371 0.205 RESID 23 (E): CA 55.105 55.105 55.996 -0.891 RESID 23 (E): CB 32.431 32.431 30.129 2.302 RESID 23 (E): H 7.926 7.926 8.632 -0.706 RESID 24 (T): HA 5.298 5.298 5.260 0.038 RESID 24 (T): CA 62.286 62.286 61.859 0.427 RESID 24 (T): CB 70.759 70.759 69.344 1.415 RESID 25 (V): HA 4.435 4.435 4.762 -0.327 RESID 25 (V): CA 60.621 60.621 60.058 0.563 RESID 25 (V): CB 35.023 35.023 35.017 0.006 RESID 26 (H): HA 5.539 5.539 5.789 -0.250 RESID 26 (H): CA 52.142 52.142 53.947 -1.805 RESID 27 (V): HA 4.717 4.717 4.239 0.478 RESID 27 (V): CA 60.635 60.635 61.908 -1.273 RESID 27 (V): CB 35.238 35.238 33.132 2.106 RESID 27 (V): H 9.339 9.339 8.796 0.543 RESID 28 (F): HA 4.911 4.911 4.614 0.297 RESID 28 (F): CA 57.725 57.725 57.112 0.613 RESID 28 (F): CB 38.909 38.909 40.176 -1.267 RESID 29 (I): HA 4.886 4.886 4.669 0.217 RESID 29 (I): CA 57.114 57.114 56.974 0.140 RESID 29 (I): CB 38.915 38.915 40.448 -1.533 RESID 30 (P): HA 4.508 4.508 4.346 0.162 RESID 30 (P): CA 62.909 62.909 62.807 0.102 RESID 30 (P): CB 31.841 31.841 31.624 0.217 RESID 31 (A): HA 3.593 3.593 3.948 -0.355 RESID 31 (A): CA 55.496 55.496 54.891 0.605 RESID 31 (A): CB 18.071 18.071 18.734 -0.663 RESID 32 (Q): HA 4.183 4.183 4.172 0.011 RESID 32 (Q): CA 57.341 57.341 57.970 -0.629 RESID 32 (Q): CB 27.867 27.867 28.277 -0.410 RESID 33 (A): HA 3.958 3.958 4.649 -0.691 RESID 33 (A): CA 51.416 51.416 52.852 -1.436 RESID 33 (A): CB 19.084 19.084 20.887 -1.803 RESID 34 (V): HA 2.886 2.886 3.663 -0.777 RESID 34 (V): CA 67.342 67.342 65.601 1.741 RESID 34 (V): CB 31.522 31.522 31.829 -0.307 RESID 35 (G): CA 46.899 46.899 47.485 -0.586 RESID 36 (A): HA 2.993 2.993 4.407 -1.414 RESID 36 (A): CA 53.238 53.238 54.170 -0.932 RESID 36 (A): CB 18.247 18.247 18.368 -0.121 RESID 37 (I): HA 3.451 3.451 3.821 -0.370 RESID 37 (I): CA 60.517 60.517 62.874 -2.357 RESID 37 (I): CB 35.310 35.310 36.871 -1.561 RESID 38 (I): HA 3.889 3.889 3.941 -0.052 RESID 38 (I): CA 64.581 64.581 63.444 1.137 RESID 38 (I): CB 38.840 38.840 38.834 0.006 RESID 39 (G): CA 47.152 47.152 43.969 3.183 RESID 40 (K): HA 4.580 4.580 3.930 0.650 RESID 40 (K): CA 58.370 58.370 56.557 1.813 RESID 41 (K): CB 32.800 32.800 30.962 1.839 RESID 44 (H): HA 4.342 4.342 4.564 -0.222 RESID 44 (H): CB 27.233 27.233 29.395 -2.162 RESID 45 (I): HA 3.888 3.888 3.905 -0.017 RESID 45 (I): CA 64.638 64.638 64.212 0.426 RESID 45 (I): CB 37.250 37.250 38.120 -0.870 RESID 46 (K): HA 4.136 4.136 4.300 -0.164 RESID 46 (K): CA 59.603 59.603 56.863 2.740 RESID 46 (K): CB 32.470 32.470 31.774 0.696 RESID 47 (Q): HA 4.034 4.034 4.192 -0.158 RESID 48 (L): HA 4.042 4.042 4.563 -0.521 RESID 48 (L): CA 58.085 58.085 58.406 -0.321 RESID 48 (L): CB 42.371 42.371 41.512 0.859 RESID 49 (S): HA 4.183 4.183 4.219 -0.036 RESID 49 (S): CA 61.932 61.932 60.915 1.017 RESID 50 (R): HA 4.159 4.159 4.153 0.006 RESID 50 (R): CA 58.431 58.431 58.942 -0.511 RESID 50 (R): CB 30.152 30.152 30.539 -0.387 RESID 51 (F): HA 4.322 4.322 4.487 -0.165 RESID 51 (F): CA 59.819 59.819 58.383 1.436 RESID 51 (F): CB 39.525 39.525 38.812 0.713 RESID 52 (A): HA 3.763 3.763 4.067 -0.304 RESID 52 (A): CA 52.378 52.378 52.038 0.340 RESID 52 (A): CB 19.378 19.378 18.490 0.888 RESID 52 (A): H 8.465 8.465 7.262 1.203 RESID 53 (S): CB 61.826 61.826 61.479 0.347 RESID 54 (A): HA 4.932 4.932 4.428 0.504 RESID 54 (A): CA 49.133 49.133 50.622 -1.489 RESID 54 (A): CB 23.398 23.398 21.583 1.815 RESID 55 (S): HA 4.766 4.766 4.667 0.099 RESID 55 (S): CB 63.541 63.541 62.903 0.638 RESID 56 (I): HA 4.992 4.992 4.427 0.565 RESID 56 (I): CA 60.191 60.191 60.716 -0.525 RESID 56 (I): CB 40.511 40.511 39.173 1.337 RESID 57 (K): HA 4.754 4.754 4.751 0.003 RESID 57 (K): CA 54.655 54.655 54.410 0.245 RESID 57 (K): CB 36.326 36.326 36.794 -0.468 RESID 57 (K): H 8.732 8.732 8.678 0.054 RESID 58 (I): HA 4.711 4.711 4.197 0.514 RESID 58 (I): CA 60.597 60.597 59.008 1.589 RESID 58 (I): CB 37.464 37.464 37.927 -0.463 RESID 59 (A): HA 4.508 4.508 4.673 -0.165 RESID 59 (A): CA 51.688 51.688 49.849 1.839 RESID 59 (A): CB 18.359 18.359 18.621 -0.262 RESID 62 (E): HA 4.039 4.039 4.157 -0.118 RESID 62 (E): CA 58.958 58.958 58.154 0.804 RESID 62 (E): CB 30.430 30.430 29.515 0.915 RESID 63 (T): HA 4.786 4.786 4.732 0.054 RESID 63 (T): CA 58.498 58.498 58.412 0.086 RESID 63 (T): CB 69.943 69.943 70.986 -1.043 RESID 64 (P): HA 4.289 4.289 4.430 -0.141 RESID 64 (P): CA 64.733 64.733 63.457 1.276 RESID 64 (P): CB 31.673 31.673 31.784 -0.111 RESID 65 (D): HA 4.640 4.640 4.646 -0.006 RESID 65 (D): CA 52.859 52.859 54.168 -1.309 RESID 65 (D): CB 40.460 40.460 40.679 -0.219 RESID 65 (D): H 7.985 7.985 8.132 -0.147 RESID 66 (S): CB 63.942 63.942 63.898 0.044 RESID 66 (S): H 7.515 7.515 7.494 0.021 RESID 67 (K): HA 4.343 4.343 4.223 0.120 RESID 67 (K): CA 57.242 57.242 56.824 0.418 RESID 67 (K): CB 32.803 32.803 32.624 0.179 RESID 68 (V): HA 5.193 5.193 4.398 0.795 RESID 68 (V): CA 58.972 58.972 59.586 -0.614 RESID 68 (V): CB 36.216 36.216 34.128 2.088 RESID 69 (R): HA 4.692 4.692 4.627 0.065 RESID 69 (R): CA 52.273 52.273 54.513 -2.240 RESID 69 (R): CB 32.761 32.761 34.505 -1.744 RESID 70 (M): HA 3.798 3.798 5.592 -1.794 RESID 70 (M): CA 55.444 55.444 54.898 0.546 RESID 70 (M): CB 36.034 36.034 35.303 0.731 RESID 71 (V): HA 4.312 4.312 4.253 0.059 RESID 71 (V): CA 60.897 60.897 61.686 -0.789 RESID 72 (V): HA 4.662 4.662 4.200 0.462 RESID 72 (V): CA 61.766 61.766 61.679 0.087 RESID 72 (V): CB 31.464 31.464 32.205 -0.741 RESID 73 (I): HA 4.933 4.933 5.412 -0.479 RESID 73 (I): CA 60.790 60.790 58.608 2.183 RESID 73 (I): CB 40.101 40.101 41.608 -1.507 RESID 73 (I): H 8.981 8.981 8.341 0.640 RESID 74 (T): HA 5.630 5.630 5.364 0.266 RESID 74 (T): CA 60.813 60.813 61.148 -0.334 RESID 74 (T): CB 70.966 70.966 70.529 0.437 RESID 74 (T): H 9.227 9.227 8.584 0.643 RESID 75 (G): CA 45.032 45.032 44.066 0.967 RESID 76 (P): HA 5.169 5.169 4.874 0.295 RESID 76 (P): CA 62.448 62.448 61.395 1.053 RESID 76 (P): CB 30.567 30.567 31.139 -0.572 RESID 77 (P): HA 3.960 3.960 4.133 -0.173 RESID 77 (P): CA 67.086 67.086 65.939 1.147 RESID 78 (E): HA 4.135 4.135 4.079 0.056 RESID 78 (E): CA 59.899 59.899 59.085 0.814 RESID 78 (E): CB 29.030 29.030 28.654 0.377 RESID 78 (E): H 9.555 9.555 8.856 0.699 RESID 79 (A): HA 4.369 4.369 4.140 0.229 RESID 79 (A): CA 54.273 54.273 54.595 -0.322 RESID 79 (A): CB 20.129 20.129 18.285 1.844 RESID 79 (A): H 7.018 7.018 7.788 -0.770 RESID 80 (Q): HA 3.782 3.782 4.042 -0.260 RESID 80 (Q): CA 58.141 58.141 58.258 -0.117 RESID 81 (F): HA 4.104 4.104 4.421 -0.317 RESID 81 (F): CA 61.409 61.409 61.982 -0.573 RESID 81 (F): CB 39.530 39.530 39.066 0.464 RESID 81 (F): H 8.005 8.005 7.919 0.086 RESID 82 (K): HA 3.997 3.997 4.133 -0.136 RESID 82 (K): CA 60.011 60.011 59.038 0.973 RESID 83 (A): HA 3.937 3.937 4.203 -0.266 RESID 83 (A): CA 55.239 55.239 55.073 0.166 RESID 83 (A): CB 19.027 19.027 17.882 1.145 RESID 85 (G): CA 47.426 47.426 46.977 0.449 RESID 86 (R): HA 4.155 4.155 4.239 -0.084 RESID 86 (R): CA 57.053 57.053 57.901 -0.848 RESID 86 (R): CB 30.173 30.173 29.812 0.361 RESID 87 (I): HA 3.484 3.484 3.826 -0.342 RESID 87 (I): CA 65.702 65.702 63.952 1.750 RESID 87 (I): CB 37.382 37.382 37.706 -0.324 RESID 87 (I): H 7.681 7.681 7.346 0.335 RESID 88 (Y): HA 3.798 3.798 4.325 -0.527 RESID 88 (Y): CA 62.987 62.987 60.093 2.894 RESID 88 (Y): CB 38.104 38.104 37.586 0.518 RESID 88 (Y): H 8.021 8.021 8.929 -0.908 RESID 89 (G): H 8.005 8.005 7.876 0.129 RESID 90 (K): HA 4.177 4.177 4.119 0.058 RESID 90 (K): CA 57.418 57.418 58.557 -1.139 RESID 90 (K): CB 31.390 31.390 31.652 -0.262 RESID 91 (L): HA 4.138 4.138 4.295 -0.157 RESID 91 (L): CA 57.805 57.805 58.481 -0.676 RESID 91 (L): CB 40.733 40.733 41.164 -0.431 RESID 91 (L): H 7.545 7.545 7.475 0.070 RESID 92 (K): HA 4.316 4.316 4.226 0.090 RESID 92 (K): CA 58.765 58.765 58.778 -0.013 RESID 92 (K): CB 32.134 32.134 31.692 0.442 RESID 93 (E): HA 4.085 4.085 4.130 -0.045 RESID 93 (E): CB 29.938 29.938 29.659 0.279 RESID 94 (E): HA 4.259 4.259 4.348 -0.089 RESID 94 (E): CA 55.394 55.394 55.438 -0.044 RESID 94 (E): CB 29.535 29.535 29.617 -0.082 RESID 95 (N): HA 4.508 4.508 4.395 0.113 RESID 95 (N): CA 55.499 55.499 54.579 0.920 RESID 95 (N): CB 37.054 37.054 36.515 0.539 RESID 96 (F): HA 4.157 4.157 4.127 0.030 RESID 96 (F): CA 61.630 61.630 61.219 0.411 RESID 96 (F): CB 38.473 38.473 38.711 -0.238 RESID 97 (F): HA 4.551 4.551 4.754 -0.203 RESID 97 (F): CA 57.092 57.092 58.602 -1.510 RESID 97 (F): CB 41.072 41.072 41.104 -0.032 RESID 98 (G): CA 44.746 44.746 44.454 0.292 RESID 98 (G): H 8.539 8.539 7.680 0.859 RESID 99 (P): HA 4.378 4.378 4.285 0.093 RESID 99 (P): CA 64.940 64.940 64.605 0.335 RESID 99 (P): CB 31.991 31.991 32.309 -0.318 RESID 100 (K): HA 4.359 4.359 4.504 -0.145 RESID 100 (K): CA 55.906 55.906 55.001 0.905 RESID 100 (K): CB 31.991 31.991 32.107 -0.116 RESID 100 (K): H 8.622 8.622 8.273 0.349 RESID 101 (E): HA 4.388 4.388 4.414 -0.026 RESID 101 (E): CA 55.906 55.906 55.337 0.569 RESID 101 (E): CB 32.523 32.523 31.064 1.459 RESID 101 (E): H 7.569 7.569 7.310 0.259 RESID 102 (E): HA 4.296 4.296 4.130 0.166 RESID 102 (E): CA 55.375 55.375 56.730 -1.355 RESID 102 (E): CB 30.397 30.397 30.314 0.083 RESID 102 (E): H 8.440 8.440 8.560 -0.120 RESID 103 (V): HA 2.768 2.768 3.560 -0.792 RESID 103 (V): CA 63.346 63.346 62.252 1.094 RESID 103 (V): CB 31.991 31.991 32.296 -0.305 RESID 103 (V): H 8.552 8.552 8.367 0.185 RESID 104 (K): HA 4.614 4.614 4.799 -0.185 RESID 104 (K): CA 55.375 55.375 54.376 0.999 RESID 104 (K): CB 35.180 35.180 32.822 2.358 RESID 104 (K): H 6.924 6.924 7.766 -0.842 RESID 105 (L): HA 4.911 4.911 4.767 0.144 RESID 105 (L): CA 52.717 52.717 52.424 0.293 RESID 105 (L): CB 45.277 45.277 44.618 0.659 RESID 106 (E): HA 4.908 4.908 4.204 0.704 RESID 106 (E): CA 57.055 57.055 56.470 0.585 RESID 106 (E): CB 32.070 32.070 29.560 2.510 RESID 106 (E): H 8.982 8.982 8.976 0.006 RESID 107 (T): HA 5.524 5.524 4.737 0.787 RESID 107 (T): CA 61.220 61.220 61.858 -0.638 RESID 107 (T): CB 71.849 71.849 70.392 1.457 RESID 107 (T): H 9.357 9.357 8.622 0.735 RESID 108 (H): HA 6.061 6.061 5.180 0.881 RESID 108 (H): CA 53.249 53.249 54.501 -1.252 RESID 108 (H): CB 35.180 35.180 31.236 3.944 RESID 109 (I): HA 4.640 4.640 4.707 -0.067 RESID 109 (I): CA 59.095 59.095 59.534 -0.439 RESID 109 (I): CB 41.026 41.026 40.667 0.359 RESID 109 (I): H 8.818 8.818 8.476 0.342 RESID 110 (R): HA 5.234 5.234 5.239 -0.005 RESID 110 (R): CA 54.843 54.843 53.969 0.874 RESID 110 (R): CB 31.991 31.991 30.132 1.859 RESID 110 (R): H 8.568 8.568 8.880 -0.312 RESID 111 (V): HA 4.874 4.874 4.694 0.180 RESID 111 (V): CA 56.969 56.969 57.770 -0.801 RESID 111 (V): CB 33.585 33.585 32.762 0.823 RESID 111 (V): H 8.935 8.935 8.726 0.209 RESID 112 (P): HA 4.499 4.499 4.613 -0.114 RESID 112 (P): CA 63.346 63.346 63.001 0.345 RESID 112 (P): CB 31.991 31.991 31.891 0.100 RESID 113 (A): HA 3.910 3.910 3.980 -0.070 RESID 113 (A): CA 55.906 55.906 55.528 0.378 RESID 113 (A): CB 18.174 18.174 18.586 -0.412 RESID 113 (A): H 9.220 9.220 8.620 0.600 RESID 114 (S): HA 4.210 4.210 4.214 -0.004 RESID 114 (S): CA 60.157 60.157 60.719 -0.562 RESID 115 (A): HA 4.485 4.485 4.058 0.427 RESID 115 (A): CA 52.186 52.186 54.353 -2.167 RESID 115 (A): CB 20.299 20.299 18.051 2.248 RESID 115 (A): H 7.752 7.752 7.657 0.095 RESID 116 (A): HA 3.587 3.587 4.101 -0.514 RESID 116 (A): CA 55.375 55.375 54.616 0.759 RESID 116 (A): CB 18.174 18.174 18.364 -0.190 RESID 116 (A): H 7.429 7.429 7.823 -0.394 RESID 117 (G): CA 46.340 46.340 45.975 0.365 RESID 118 (R): HA 4.177 4.177 4.285 -0.108 RESID 118 (R): CB 30.397 30.397 30.456 -0.059 RESID 119 (V): HA 3.652 3.652 3.774 -0.122 RESID 119 (V): CA 64.940 64.940 65.465 -0.525 RESID 119 (V): CB 31.991 31.991 32.124 -0.133 RESID 120 (I): HA 3.827 3.827 4.151 -0.324 RESID 120 (I): CB 39.431 39.431 38.425 1.006 RESID 121 (G): CA 43.062 43.062 44.404 -1.341 RESID 121 (G): H 7.924 7.924 7.396 0.528 RESID 125 (K): HA 4.147 4.147 3.809 0.338 RESID 127 (V): HA 3.919 3.919 3.808 0.111 RESID 128 (N): HA 4.488 4.488 4.540 -0.053 RESID 128 (N): CA 55.375 55.375 56.781 -1.406 RESID 128 (N): CB 38.368 38.368 38.197 0.171 RESID 128 (N): H 8.050 8.050 8.465 -0.415 RESID 129 (E): H 8.138 8.138 8.127 0.011 RESID 130 (L): HA 4.060 4.060 3.919 0.141 RESID 130 (L): CB 42.088 42.088 41.833 0.255 RESID 131 (Q): HA 4.294 4.294 4.141 0.153 RESID 131 (Q): CA 59.095 59.095 58.766 0.329 RESID 131 (Q): CB 29.281 29.281 28.553 0.728 RESID 133 (L): HA 4.271 4.271 4.464 -0.193 RESID 133 (L): CB 43.151 43.151 42.319 0.832 RESID 134 (T): HA 4.324 4.324 4.282 0.042 RESID 134 (T): CA 61.752 61.752 63.123 -1.371 RESID 134 (T): CB 70.047 70.047 70.367 -0.320 RESID 135 (A): HA 4.107 4.107 3.934 0.173 RESID 135 (A): CA 53.780 53.780 52.973 0.807 RESID 135 (A): CB 18.174 18.174 16.819 1.355 RESID 135 (A): H 8.013 8.013 7.942 0.071 RESID 136 (A): HA 4.539 4.539 4.611 -0.072 RESID 136 (A): CA 51.123 51.123 50.252 0.871 RESID 136 (A): CB 19.768 19.768 21.696 -1.928 RESID 136 (A): H 8.011 8.011 7.214 0.797 RESID 137 (E): HA 4.431 4.431 4.522 -0.091 RESID 137 (E): CB 36.243 36.243 30.747 5.496 RESID 137 (E): H 8.439 8.439 8.424 0.015 RESID 138 (V): HA 4.882 4.882 5.108 -0.226 RESID 138 (V): CA 61.220 61.220 60.344 0.876 RESID 138 (V): CB 33.585 33.585 31.859 1.726 RESID 138 (V): H 8.280 8.280 8.309 -0.029 RESID 139 (V): HA 4.221 4.221 4.437 -0.216 RESID 139 (V): CA 60.689 60.689 60.653 0.036 RESID 139 (V): CB 36.243 36.243 35.930 0.313 RESID 139 (V): H 9.055 9.055 8.442 0.613 RESID 140 (V): HA 4.622 4.622 4.650 -0.028 RESID 140 (V): CA 58.563 58.563 57.733 0.830 RESID 140 (V): CB 31.991 31.991 33.050 -1.059 RESID 141 (P): HA 4.229 4.229 4.442 -0.213 RESID 141 (P): CA 63.346 63.346 62.904 0.442 RESID 141 (P): CB 31.460 31.460 32.254 -0.794 RESID 142 (R): HA 4.234 4.234 4.274 -0.040 RESID 142 (R): CA 56.437 56.437 57.038 -0.601 RESID 142 (R): CB 30.928 30.928 30.242 0.686 RESID 142 (R): H 8.499 8.499 8.537 -0.038 RESID 143 (D): HA 4.410 4.410 4.756 -0.346 RESID 143 (D): CA 54.312 54.312 53.726 0.586 RESID 143 (D): CB 39.431 39.431 40.071 -0.640 RESID 143 (D): H 8.691 8.691 8.108 0.583 RESID 144 (Q): HA 4.365 4.365 4.407 -0.042 RESID 144 (Q): CA 55.056 55.056 54.766 0.290 RESID 144 (Q): CB 31.069 31.069 30.433 0.636 RESID 144 (Q): H 7.898 7.898 7.791 0.107 RESID 145 (T): HA 4.619 4.619 4.251 0.368 RESID 145 (T): CA 59.626 59.626 61.477 -1.851 RESID 145 (T): CB 70.255 70.255 68.166 2.089 RESID 145 (T): H 8.695 8.695 8.315 0.380 RESID 146 (P): HA 4.340 4.340 4.357 -0.017 RESID 146 (P): CA 62.815 62.815 63.157 -0.342 RESID 147 (D): HA 4.549 4.549 4.438 0.111 RESID 147 (D): CA 52.717 52.717 56.032 -3.315 RESID 147 (D): CB 41.026 41.026 40.353 0.673 RESID 147 (D): H 8.506 8.506 8.720 -0.214 RESID 148 (E): HA 4.170 4.170 4.064 0.106 RESID 148 (E): CA 58.563 58.563 58.902 -0.339 RESID 148 (E): CB 28.271 28.271 29.346 -1.075 RESID 148 (E): H 9.159 9.159 8.558 0.601 RESID 149 (N): HA 4.936 4.936 4.663 0.273 RESID 149 (N): CA 52.717 52.717 52.977 -0.260 RESID 149 (N): CB 39.431 39.431 39.021 0.410 RESID 149 (N): H 8.364 8.364 7.671 0.693 RESID 150 (E): HA 3.771 3.771 3.970 -0.199 RESID 150 (E): CA 57.500 57.500 57.623 -0.124 RESID 150 (E): CB 27.850 27.850 27.333 0.517 RESID 150 (E): H 8.542 8.542 7.755 0.787 RESID 151 (Q): HA 5.021 5.021 5.103 -0.082 RESID 151 (Q): CA 54.843 54.843 55.286 -0.443 RESID 151 (Q): CB 31.069 31.069 32.145 -1.076 RESID 151 (Q): H 8.441 8.441 7.745 0.696 RESID 152 (V): HA 4.582 4.582 4.671 -0.089 RESID 152 (V): CA 58.563 58.563 58.478 0.085 RESID 152 (V): CB 34.117 34.117 35.238 -1.121 RESID 152 (V): H 8.999 8.999 9.184 -0.185 RESID 153 (I): HA 4.628 4.628 4.808 -0.180 RESID 153 (I): CA 61.220 61.220 60.151 1.069 RESID 153 (I): CB 40.494 40.494 39.928 0.565 RESID 153 (I): H 8.972 8.972 8.287 0.685 RESID 154 (V): HA 4.234 4.234 4.725 -0.491 RESID 154 (V): CA 61.752 61.752 59.113 2.639 RESID 154 (V): CB 33.585 33.585 35.542 -1.957 RESID 154 (V): H 8.557 8.557 8.553 0.004 RESID 155 (K): HA 5.154 5.154 4.912 0.242 RESID 155 (K): CA 54.843 54.843 55.158 -0.315 RESID 155 (K): CB 34.648 34.648 34.508 0.140 RESID 155 (K): H 8.951 8.951 8.644 0.307 RESID 156 (I): HA 5.035 5.035 5.246 -0.211 RESID 156 (I): CA 60.157 60.157 59.970 0.187 RESID 156 (I): CB 41.557 41.557 40.462 1.095 RESID 156 (I): H 9.538 9.538 8.651 0.887 RESID 157 (I): HA 5.101 5.101 5.091 0.010 RESID 157 (I): CA 60.689 60.689 59.803 0.886 RESID 157 (I): CB 40.494 40.494 40.222 0.272 RESID 157 (I): H 9.468 9.468 8.318 1.150 RESID 158 (G): CA 45.809 45.809 45.161 0.648 RESID 158 (G): H 8.236 8.236 7.959 0.277 RESID 159 (H): HA 5.545 5.545 5.192 0.353 RESID 159 (H): CA 55.375 55.375 53.191 2.184 RESID 159 (H): CB 31.460 31.460 31.375 0.084 RESID 159 (H): H 7.986 7.986 8.132 -0.146 RESID 160 (F): HA 3.186 3.186 4.125 -0.939 RESID 160 (F): CA 62.283 62.283 61.400 0.883 RESID 160 (F): CB 38.368 38.368 37.857 0.511 RESID 161 (Y): HA 3.440 3.440 4.198 -0.758 RESID 161 (Y): CA 62.283 62.283 59.913 2.370 RESID 161 (Y): CB 37.837 37.837 36.170 1.667 RESID 162 (A): HA 4.052 4.052 4.037 0.015 RESID 162 (A): CA 54.843 54.843 53.756 1.087 RESID 162 (A): CB 18.705 18.705 17.937 0.768 RESID 162 (A): H 7.458 7.458 7.149 0.309 RESID 163 (S): HA 3.832 3.832 3.922 -0.090 RESID 163 (S): CA 60.050 60.050 62.042 -1.992 RESID 163 (S): CB 63.346 63.346 62.987 0.359 RESID 163 (S): H 8.403 8.403 8.386 0.017 RESID 164 (Q): HA 3.610 3.610 4.224 -0.614 RESID 164 (Q): CA 58.563 58.563 58.578 -0.015 RESID 164 (Q): CB 6.594 6.594 28.676 -22.082 RESID 165 (M): HA 4.048 4.048 4.155 -0.107 RESID 165 (M): CA 58.563 58.563 58.930 -0.367 RESID 165 (M): CB 31.991 31.991 32.659 -0.668 RESID 166 (A): HA 3.918 3.918 3.908 0.010 RESID 166 (A): CB 18.076 18.076 18.063 0.013 RESID 166 (A): H 8.208 8.208 8.401 -0.193 RESID 167 (Q): HA 3.628 3.628 3.857 -0.229 RESID 167 (Q): CA 60.157 60.157 59.684 0.473 RESID 167 (Q): H 8.393 8.393 8.634 -0.241 RESID 168 (R): HA 3.890 3.890 4.177 -0.287 RESID 168 (R): CA 53.036 53.036 58.469 -5.434 RESID 168 (R): CB 29.865 29.865 30.003 -0.138 RESID 168 (R): H 8.220 8.220 7.558 0.662 RESID 169 (K): HA 4.133 4.133 4.149 -0.016 RESID 169 (K): CA 58.563 58.563 58.553 0.010 RESID 169 (K): CB 31.991 31.991 32.039 -0.048 RESID 169 (K): H 8.042 8.042 7.959 0.083 RESID 170 (I): HA 3.530 3.530 3.806 -0.276 RESID 170 (I): CA 65.472 65.472 63.792 1.680 RESID 170 (I): CB 36.774 36.774 37.877 -1.103 RESID 170 (I): H 8.190 8.190 8.449 -0.259 RESID 171 (R): HA 3.867 3.867 3.959 -0.092 RESID 171 (R): CA 60.051 60.051 58.987 1.064 RESID 171 (R): CB 29.334 29.334 29.276 0.057 RESID 171 (R): H 7.984 7.984 7.842 0.142 RESID 172 (D): HA 4.429 4.429 4.446 -0.017 RESID 172 (D): CA 57.500 57.500 57.402 0.098 RESID 172 (D): CB 40.494 40.494 40.857 -0.363 RESID 172 (D): H 7.993 7.993 7.848 0.145 RESID 173 (I): HA 3.650 3.650 3.890 -0.240 RESID 173 (I): CA 65.472 65.472 63.769 1.703 RESID 173 (I): CB 38.368 38.368 37.626 0.742 RESID 174 (L): HA 3.895 3.895 3.971 -0.076 RESID 174 (L): CA 57.500 57.500 58.224 -0.724 RESID 174 (L): CB 41.026 41.026 40.534 0.492 RESID 174 (L): H 8.270 8.270 7.707 0.563 RESID 175 (A): HA 4.144 4.144 3.963 0.181 RESID 175 (A): CA 54.056 54.056 54.802 -0.746 RESID 175 (A): CB 18.705 18.705 18.339 0.366 RESID 175 (A): H 7.960 7.960 7.648 0.312 RESID 176 (Q): HA 4.093 4.093 4.081 0.012 RESID 176 (Q): CA 58.054 58.054 58.405 -0.351 RESID 176 (Q): CB 29.070 29.070 28.784 0.286 RESID 176 (Q): H 7.696 7.696 7.516 0.180 RESID 177 (V): HA 3.825 3.825 3.795 0.030 RESID 177 (V): CA 64.051 64.051 65.661 -1.610 RESID 177 (V): CB 32.068 32.068 31.775 0.293 RESID 177 (V): H 7.850 7.850 8.084 -0.234 RESID 179 (Q): H 7.862 7.862 7.571 0.291 N HA C CA CB H RESID 23 (E): ----- 0.205 ----- -0.891 2.302 -0.706 RESID 24 (T): ----- 0.038 ----- 0.427 1.415 ----- RESID 25 (V): ----- -0.327 ----- 0.563 0.006 ----- RESID 26 (H): ----- -0.250 ----- -1.805 ----- ----- RESID 27 (V): ----- 0.478 ----- -1.273 2.106 0.543 RESID 28 (F): ----- 0.297 ----- 0.613 -1.267 ----- RESID 29 (I): ----- 0.217 ----- 0.140 -1.533 ----- RESID 30 (P): ----- 0.162 ----- 0.102 0.217 ----- RESID 31 (A): ----- -0.355 ----- 0.605 -0.663 ----- RESID 32 (Q): ----- 0.011 ----- -0.629 -0.410 ----- RESID 33 (A): ----- -0.691 ----- -1.436 -1.803 ----- RESID 34 (V): ----- -0.777 ----- 1.741 -0.307 ----- RESID 35 (G): ----- ----- ----- -0.586 ----- ----- RESID 36 (A): ----- -1.414 ----- -0.932 -0.121 ----- RESID 37 (I): ----- -0.370 ----- -2.357 -1.561 ----- RESID 38 (I): ----- -0.052 ----- 1.137 0.006 ----- RESID 39 (G): ----- ----- ----- 3.183 ----- ----- RESID 40 (K): ----- 0.650 ----- 1.813 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.839 ----- RESID 44 (H): ----- -0.222 ----- ----- -2.162 ----- RESID 45 (I): ----- -0.017 ----- 0.426 -0.870 ----- RESID 46 (K): ----- -0.164 ----- 2.740 0.696 ----- RESID 47 (Q): ----- -0.158 ----- ----- ----- ----- RESID 48 (L): ----- -0.521 ----- -0.321 0.859 ----- RESID 49 (S): ----- -0.036 ----- 1.017 ----- ----- RESID 50 (R): ----- 0.006 ----- -0.511 -0.387 ----- RESID 51 (F): ----- -0.165 ----- 1.436 0.713 ----- RESID 52 (A): ----- -0.304 ----- 0.340 0.888 1.203 RESID 53 (S): ----- ----- ----- ----- 0.347 ----- RESID 54 (A): ----- 0.504 ----- -1.489 1.815 ----- RESID 55 (S): ----- 0.099 ----- ----- 0.638 ----- RESID 56 (I): ----- 0.565 ----- -0.525 1.337 ----- RESID 57 (K): ----- 0.003 ----- 0.245 -0.468 0.054 RESID 58 (I): ----- 0.514 ----- 1.589 -0.463 ----- RESID 59 (A): ----- -0.165 ----- 1.839 -0.262 ----- RESID 62 (E): ----- -0.118 ----- 0.804 0.915 ----- RESID 63 (T): ----- 0.054 ----- 0.086 -1.043 ----- RESID 64 (P): ----- -0.141 ----- 1.276 -0.111 ----- RESID 65 (D): ----- -0.006 ----- -1.309 -0.219 -0.147 RESID 66 (S): ----- ----- ----- ----- 0.044 0.021 RESID 67 (K): ----- 0.120 ----- 0.418 0.179 ----- RESID 68 (V): ----- 0.795 ----- -0.614 2.088 ----- RESID 69 (R): ----- 0.065 ----- -2.240 -1.744 ----- RESID 70 (M): ----- -1.794 ----- 0.546 0.731 ----- RESID 71 (V): ----- 0.059 ----- -0.789 ----- ----- RESID 72 (V): ----- 0.462 ----- 0.087 -0.741 ----- RESID 73 (I): ----- -0.479 ----- 2.183 -1.507 0.640 RESID 74 (T): ----- 0.266 ----- -0.334 0.437 0.643 RESID 75 (G): ----- ----- ----- 0.967 ----- ----- RESID 76 (P): ----- 0.295 ----- 1.053 -0.572 ----- RESID 77 (P): ----- -0.173 ----- 1.147 ----- ----- RESID 78 (E): ----- 0.056 ----- 0.814 0.377 0.699 RESID 79 (A): ----- 0.229 ----- -0.322 1.844 -0.770 RESID 80 (Q): ----- -0.260 ----- -0.117 ----- ----- RESID 81 (F): ----- -0.317 ----- -0.573 0.464 0.086 RESID 82 (K): ----- -0.136 ----- 0.973 ----- ----- RESID 83 (A): ----- -0.266 ----- 0.166 1.145 ----- RESID 85 (G): ----- ----- ----- 0.449 ----- ----- RESID 86 (R): ----- -0.084 ----- -0.848 0.361 ----- RESID 87 (I): ----- -0.342 ----- 1.750 -0.324 0.335 RESID 88 (Y): ----- -0.527 ----- 2.894 0.518 -0.908 RESID 89 (G): ----- ----- ----- ----- ----- 0.129 RESID 90 (K): ----- 0.058 ----- -1.139 -0.262 ----- RESID 91 (L): ----- -0.157 ----- -0.676 -0.431 0.070 RESID 92 (K): ----- 0.090 ----- -0.013 0.442 ----- RESID 93 (E): ----- -0.045 ----- ----- 0.279 ----- RESID 94 (E): ----- -0.089 ----- -0.044 -0.082 ----- RESID 95 (N): ----- 0.113 ----- 0.920 0.539 ----- RESID 96 (F): ----- 0.030 ----- 0.411 -0.238 ----- RESID 97 (F): ----- -0.203 ----- -1.510 -0.032 ----- RESID 98 (G): ----- ----- ----- 0.292 ----- 0.859 RESID 99 (P): ----- 0.093 ----- 0.335 -0.318 ----- RESID 100 (K): ----- -0.145 ----- 0.905 -0.116 0.349 RESID 101 (E): ----- -0.026 ----- 0.569 1.459 0.259 RESID 102 (E): ----- 0.166 ----- -1.355 0.083 -0.120 RESID 103 (V): ----- -0.792 ----- 1.094 -0.305 0.185 RESID 104 (K): ----- -0.185 ----- 0.999 2.358 -0.842 RESID 105 (L): ----- 0.144 ----- 0.293 0.659 ----- RESID 106 (E): ----- 0.704 ----- 0.585 2.510 0.006 RESID 107 (T): ----- 0.787 ----- -0.638 1.457 0.735 RESID 108 (H): ----- 0.881 ----- -1.252 3.944 ----- RESID 109 (I): ----- -0.067 ----- -0.439 0.359 0.342 RESID 110 (R): ----- -0.005 ----- 0.874 1.859 -0.312 RESID 111 (V): ----- 0.180 ----- -0.801 0.823 0.209 RESID 112 (P): ----- -0.114 ----- 0.345 0.100 ----- RESID 113 (A): ----- -0.070 ----- 0.378 -0.412 0.600 RESID 114 (S): ----- -0.004 ----- -0.562 ----- ----- RESID 115 (A): ----- 0.427 ----- -2.167 2.248 0.095 RESID 116 (A): ----- -0.514 ----- 0.759 -0.190 -0.394 RESID 117 (G): ----- ----- ----- 0.365 ----- ----- RESID 118 (R): ----- -0.108 ----- ----- -0.059 ----- RESID 119 (V): ----- -0.122 ----- -0.525 -0.133 ----- RESID 120 (I): ----- -0.324 ----- ----- 1.006 ----- RESID 121 (G): ----- ----- ----- -1.341 ----- 0.528 RESID 125 (K): ----- 0.338 ----- ----- ----- ----- RESID 127 (V): ----- 0.111 ----- ----- ----- ----- RESID 128 (N): ----- -0.053 ----- -1.406 0.171 -0.415 RESID 129 (E): ----- ----- ----- ----- ----- 0.011 RESID 130 (L): ----- 0.141 ----- ----- 0.255 ----- RESID 131 (Q): ----- 0.153 ----- 0.329 0.728 ----- RESID 133 (L): ----- -0.193 ----- ----- 0.832 ----- RESID 134 (T): ----- 0.042 ----- -1.371 -0.320 ----- RESID 135 (A): ----- 0.173 ----- 0.807 1.355 0.071 RESID 136 (A): ----- -0.072 ----- 0.871 -1.928 0.797 RESID 137 (E): ----- -0.091 ----- ----- 5.496 0.015 RESID 138 (V): ----- -0.226 ----- 0.876 1.726 -0.029 RESID 139 (V): ----- -0.216 ----- 0.036 0.313 0.613 RESID 140 (V): ----- -0.028 ----- 0.830 -1.059 ----- RESID 141 (P): ----- -0.213 ----- 0.442 -0.794 ----- RESID 142 (R): ----- -0.040 ----- -0.601 0.686 -0.038 RESID 143 (D): ----- -0.346 ----- 0.586 -0.640 0.583 RESID 144 (Q): ----- -0.042 ----- 0.290 0.636 0.107 RESID 145 (T): ----- 0.368 ----- -1.851 2.089 0.380 RESID 146 (P): ----- -0.017 ----- -0.342 ----- ----- RESID 147 (D): ----- 0.111 ----- -3.315 0.673 -0.214 RESID 148 (E): ----- 0.106 ----- -0.339 -1.075 0.601 RESID 149 (N): ----- 0.273 ----- -0.260 0.410 0.693 RESID 150 (E): ----- -0.199 ----- -0.124 0.517 0.787 RESID 151 (Q): ----- -0.082 ----- -0.443 -1.076 0.696 RESID 152 (V): ----- -0.089 ----- 0.085 -1.121 -0.185 RESID 153 (I): ----- -0.180 ----- 1.069 0.565 0.685 RESID 154 (V): ----- -0.491 ----- 2.639 -1.957 0.004 RESID 155 (K): ----- 0.242 ----- -0.315 0.140 0.307 RESID 156 (I): ----- -0.211 ----- 0.187 1.095 0.887 RESID 157 (I): ----- 0.010 ----- 0.886 0.272 1.150 RESID 158 (G): ----- ----- ----- 0.648 ----- 0.277 RESID 159 (H): ----- 0.353 ----- 2.184 0.084 -0.146 RESID 160 (F): ----- -0.939 ----- 0.883 0.511 ----- RESID 161 (Y): ----- -0.758 ----- 2.370 1.667 ----- RESID 162 (A): ----- 0.015 ----- 1.087 0.768 0.309 RESID 163 (S): ----- -0.090 ----- -1.992 0.359 0.017 RESID 164 (Q): ----- -0.614 ----- -0.015 -22.082 ----- RESID 165 (M): ----- -0.107 ----- -0.367 -0.668 ----- RESID 166 (A): ----- 0.010 ----- ----- 0.013 -0.193 RESID 167 (Q): ----- -0.229 ----- 0.473 ----- -0.241 RESID 168 (R): ----- -0.287 ----- -5.434 -0.138 0.662 RESID 169 (K): ----- -0.016 ----- 0.010 -0.048 0.083 RESID 170 (I): ----- -0.276 ----- 1.680 -1.103 -0.259 RESID 171 (R): ----- -0.092 ----- 1.064 0.057 0.142 RESID 172 (D): ----- -0.017 ----- 0.098 -0.363 0.145 RESID 173 (I): ----- -0.240 ----- 1.703 0.742 ----- RESID 174 (L): ----- -0.076 ----- -0.724 0.492 0.563 RESID 175 (A): ----- 0.181 ----- -0.746 0.366 0.312 RESID 176 (Q): ----- 0.012 ----- -0.351 0.286 0.180 RESID 177 (V): ----- 0.030 ----- -1.610 0.293 -0.234 RESID 179 (Q): ----- ----- ----- ----- ----- 0.291 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 152 Average Difference: 0.051 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 128 Average Difference: -0.100 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 2.316 ppm Count: 122 Average Difference: -0.103 +/- 2.323 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 69 Average Difference: -0.194 +/- 0.451 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.563 0.589 RESID 23 (E): HA 4.576 4.576 4.647 -0.071 RESID 23 (E): CA 55.105 55.105 55.110 -0.005 RESID 23 (E): CB 32.431 32.431 32.204 0.227 RESID 23 (E): H 7.926 7.926 8.967 -1.041 RESID 24 (T): HA 5.298 5.298 4.969 0.329 RESID 24 (T): CA 62.286 62.286 62.411 -0.125 RESID 24 (T): CB 70.759 70.759 69.325 1.434 RESID 25 (V): HA 4.435 4.435 4.526 -0.091 RESID 25 (V): CA 60.621 60.621 61.161 -0.540 RESID 25 (V): CB 35.023 35.023 36.495 -1.472 RESID 26 (H): HA 5.539 5.539 5.445 0.094 RESID 26 (H): CA 52.142 52.142 54.165 -2.023 RESID 27 (V): HA 4.717 4.717 4.427 0.290 RESID 27 (V): CA 60.635 60.635 60.730 -0.095 RESID 27 (V): CB 35.238 35.238 33.210 2.028 RESID 27 (V): H 9.339 9.339 8.821 0.518 RESID 28 (F): HA 4.911 4.911 4.631 0.280 RESID 28 (F): CA 57.725 57.725 56.797 0.928 RESID 28 (F): CB 38.909 38.909 39.392 -0.483 RESID 29 (I): HA 4.886 4.886 4.683 0.203 RESID 29 (I): CA 57.114 57.114 57.151 -0.037 RESID 29 (I): CB 38.915 38.915 39.989 -1.074 RESID 30 (P): HA 4.508 4.508 4.216 0.292 RESID 30 (P): CA 62.909 62.909 62.980 -0.071 RESID 30 (P): CB 31.841 31.841 31.180 0.661 RESID 31 (A): HA 3.593 3.593 3.947 -0.354 RESID 31 (A): CA 55.496 55.496 54.776 0.720 RESID 31 (A): CB 18.071 18.071 18.838 -0.767 RESID 32 (Q): HA 4.183 4.183 4.287 -0.104 RESID 32 (Q): CA 57.341 57.341 57.358 -0.017 RESID 32 (Q): CB 27.867 27.867 28.950 -1.083 RESID 33 (A): HA 3.958 3.958 4.637 -0.679 RESID 33 (A): CA 51.416 51.416 53.215 -1.799 RESID 33 (A): CB 19.084 19.084 20.662 -1.578 RESID 34 (V): HA 2.886 2.886 3.600 -0.714 RESID 34 (V): CA 67.342 67.342 65.664 1.678 RESID 34 (V): CB 31.522 31.522 31.717 -0.195 RESID 35 (G): CA 46.899 46.899 47.316 -0.417 RESID 36 (A): HA 2.993 2.993 4.340 -1.347 RESID 36 (A): CA 53.238 53.238 53.784 -0.546 RESID 36 (A): CB 18.247 18.247 18.456 -0.209 RESID 37 (I): HA 3.451 3.451 3.754 -0.303 RESID 37 (I): CA 60.517 60.517 62.404 -1.887 RESID 37 (I): CB 35.310 35.310 36.812 -1.502 RESID 38 (I): HA 3.889 3.889 3.801 0.088 RESID 38 (I): CA 64.581 64.581 63.590 0.991 RESID 38 (I): CB 38.840 38.840 38.516 0.324 RESID 39 (G): CA 47.152 47.152 44.694 2.458 RESID 40 (K): HA 4.580 4.580 3.771 0.809 RESID 40 (K): CA 58.370 58.370 57.298 1.072 RESID 41 (K): CB 32.800 32.800 31.913 0.887 RESID 44 (H): HA 4.342 4.342 4.376 -0.034 RESID 44 (H): CB 27.233 27.233 30.178 -2.945 RESID 45 (I): HA 3.888 3.888 3.816 0.072 RESID 45 (I): CA 64.638 64.638 64.847 -0.209 RESID 45 (I): CB 37.250 37.250 37.993 -0.744 RESID 46 (K): HA 4.136 4.136 4.112 0.024 RESID 46 (K): CA 59.603 59.603 58.183 1.420 RESID 46 (K): CB 32.470 32.470 31.964 0.506 RESID 47 (Q): HA 4.034 4.034 4.059 -0.025 RESID 48 (L): HA 4.042 4.042 2.424 1.618 RESID 48 (L): CA 58.085 58.085 57.380 0.705 RESID 48 (L): CB 42.371 42.371 41.804 0.567 RESID 49 (S): HA 4.183 4.183 3.926 0.257 RESID 49 (S): CA 61.932 61.932 61.713 0.219 RESID 50 (R): HA 4.159 4.159 4.159 -0.000 RESID 50 (R): CA 58.431 58.431 57.884 0.547 RESID 50 (R): CB 30.152 30.152 29.842 0.310 RESID 51 (F): HA 4.322 4.322 4.635 -0.313 RESID 51 (F): CA 59.819 59.819 57.550 2.269 RESID 51 (F): CB 39.525 39.525 37.348 2.177 RESID 52 (A): HA 3.763 3.763 4.458 -0.695 RESID 52 (A): CA 52.378 52.378 51.835 0.543 RESID 52 (A): CB 19.378 19.378 19.225 0.153 RESID 52 (A): H 8.465 8.465 7.355 1.110 RESID 53 (S): CB 61.826 61.826 61.360 0.466 RESID 54 (A): HA 4.932 4.932 4.614 0.318 RESID 54 (A): CA 49.133 49.133 50.918 -1.785 RESID 54 (A): CB 23.398 23.398 22.078 1.320 RESID 55 (S): HA 4.766 4.766 4.629 0.137 RESID 55 (S): CB 63.541 63.541 63.174 0.367 RESID 56 (I): HA 4.992 4.992 4.655 0.337 RESID 56 (I): CA 60.191 60.191 60.428 -0.237 RESID 56 (I): CB 40.511 40.511 39.408 1.103 RESID 57 (K): HA 4.754 4.754 4.707 0.047 RESID 57 (K): CA 54.655 54.655 55.050 -0.395 RESID 57 (K): CB 36.326 36.326 37.552 -1.226 RESID 57 (K): H 8.732 8.732 8.243 0.489 RESID 58 (I): HA 4.711 4.711 4.031 0.680 RESID 58 (I): CA 60.597 60.597 59.771 0.826 RESID 58 (I): CB 37.464 37.464 37.745 -0.281 RESID 59 (A): HA 4.508 4.508 4.720 -0.212 RESID 59 (A): CA 51.688 51.688 49.028 2.660 RESID 59 (A): CB 18.359 18.359 18.917 -0.558 RESID 62 (E): HA 4.039 4.039 4.064 -0.025 RESID 62 (E): CA 58.958 58.958 58.364 0.594 RESID 62 (E): CB 30.430 30.430 29.815 0.615 RESID 63 (T): HA 4.786 4.786 4.748 0.038 RESID 63 (T): CA 58.498 58.498 58.764 -0.266 RESID 63 (T): CB 69.943 69.943 69.889 0.054 RESID 64 (P): HA 4.289 4.289 4.340 -0.051 RESID 64 (P): CA 64.733 64.733 63.913 0.820 RESID 64 (P): CB 31.673 31.673 32.045 -0.372 RESID 65 (D): HA 4.640 4.640 4.636 0.004 RESID 65 (D): CA 52.859 52.859 53.442 -0.583 RESID 65 (D): CB 40.460 40.460 40.742 -0.282 RESID 65 (D): H 7.985 7.985 8.041 -0.056 RESID 66 (S): CB 63.942 63.942 63.653 0.289 RESID 66 (S): H 7.515 7.515 7.521 -0.007 RESID 67 (K): HA 4.343 4.343 4.200 0.142 RESID 67 (K): CA 57.242 57.242 57.465 -0.223 RESID 67 (K): CB 32.803 32.803 32.671 0.132 RESID 68 (V): HA 5.193 5.193 4.277 0.916 RESID 68 (V): CA 58.972 58.972 60.051 -1.079 RESID 68 (V): CB 36.216 36.216 34.846 1.370 RESID 69 (R): HA 4.692 4.692 4.540 0.152 RESID 69 (R): CA 52.273 52.273 54.336 -2.063 RESID 69 (R): CB 32.761 32.761 34.261 -1.500 RESID 70 (M): HA 3.798 3.798 5.102 -1.304 RESID 70 (M): CA 55.444 55.444 55.586 -0.142 RESID 70 (M): CB 36.034 36.034 34.517 1.517 RESID 71 (V): HA 4.312 4.312 4.361 -0.049 RESID 71 (V): CA 60.897 60.897 60.137 0.760 RESID 72 (V): HA 4.662 4.662 3.875 0.787 RESID 72 (V): CA 61.766 61.766 62.587 -0.821 RESID 72 (V): CB 31.464 31.464 31.125 0.339 RESID 73 (I): HA 4.933 4.933 4.367 0.566 RESID 73 (I): CA 60.790 60.790 59.594 1.196 RESID 73 (I): CB 40.101 40.101 38.148 1.954 RESID 73 (I): H 8.981 8.981 8.933 0.048 RESID 74 (T): HA 5.630 5.630 5.742 -0.112 RESID 74 (T): CA 60.813 60.813 60.831 -0.018 RESID 74 (T): CB 70.966 70.966 70.038 0.928 RESID 74 (T): H 9.227 9.227 8.569 0.658 RESID 75 (G): CA 45.032 45.032 43.993 1.039 RESID 76 (P): HA 5.169 5.169 5.266 -0.097 RESID 76 (P): CA 62.448 62.448 60.810 1.638 RESID 76 (P): CB 30.567 30.567 30.998 -0.431 RESID 77 (P): HA 3.960 3.960 4.071 -0.111 RESID 77 (P): CA 67.086 67.086 66.079 1.006 RESID 78 (E): HA 4.135 4.135 4.032 0.103 RESID 78 (E): CA 59.899 59.899 59.412 0.487 RESID 78 (E): CB 29.030 29.030 29.312 -0.282 RESID 78 (E): H 9.555 9.555 8.445 1.110 RESID 79 (A): HA 4.369 4.369 4.103 0.266 RESID 79 (A): CA 54.273 54.273 55.040 -0.767 RESID 79 (A): CB 20.129 20.129 18.232 1.897 RESID 79 (A): H 7.018 7.018 7.828 -0.810 RESID 80 (Q): HA 3.782 3.782 4.082 -0.300 RESID 80 (Q): CA 58.141 58.141 58.644 -0.503 RESID 81 (F): HA 4.104 4.104 4.284 -0.180 RESID 81 (F): CA 61.409 61.409 61.974 -0.565 RESID 81 (F): CB 39.530 39.530 39.237 0.293 RESID 81 (F): H 8.005 8.005 7.897 0.108 RESID 82 (K): HA 3.997 3.997 4.146 -0.149 RESID 82 (K): CA 60.011 60.011 59.007 1.004 RESID 83 (A): HA 3.937 3.937 4.117 -0.180 RESID 83 (A): CA 55.239 55.239 55.270 -0.032 RESID 83 (A): CB 19.027 19.027 18.099 0.928 RESID 85 (G): CA 47.426 47.426 46.695 0.731 RESID 86 (R): HA 4.155 4.155 4.176 -0.021 RESID 86 (R): CA 57.053 57.053 57.305 -0.252 RESID 86 (R): CB 30.173 30.173 29.650 0.523 RESID 87 (I): HA 3.484 3.484 3.825 -0.341 RESID 87 (I): CA 65.702 65.702 63.676 2.026 RESID 87 (I): CB 37.382 37.382 37.348 0.034 RESID 87 (I): H 7.681 7.681 7.700 -0.019 RESID 88 (Y): HA 3.798 3.798 4.174 -0.376 RESID 88 (Y): CA 62.987 62.987 61.585 1.402 RESID 88 (Y): CB 38.104 38.104 37.298 0.806 RESID 88 (Y): H 8.021 8.021 9.181 -1.160 RESID 89 (G): H 8.005 8.005 7.910 0.095 RESID 90 (K): HA 4.177 4.177 4.145 0.032 RESID 90 (K): CA 57.418 57.418 58.953 -1.535 RESID 90 (K): CB 31.390 31.390 32.007 -0.617 RESID 91 (L): HA 4.138 4.138 4.274 -0.136 RESID 91 (L): CA 57.805 57.805 58.016 -0.211 RESID 91 (L): CB 40.733 40.733 41.497 -0.764 RESID 91 (L): H 7.545 7.545 7.745 -0.200 RESID 92 (K): HA 4.316 4.316 4.475 -0.159 RESID 92 (K): CA 58.765 58.765 58.540 0.225 RESID 92 (K): CB 32.134 32.134 32.534 -0.400 RESID 93 (E): HA 4.085 4.085 4.121 -0.036 RESID 93 (E): CB 29.938 29.938 29.758 0.180 RESID 94 (E): HA 4.259 4.259 4.214 0.045 RESID 94 (E): CA 55.394 55.394 55.186 0.208 RESID 94 (E): CB 29.535 29.535 29.689 -0.154 RESID 95 (N): HA 4.508 4.508 3.789 0.719 RESID 95 (N): CA 55.499 55.499 53.953 1.546 RESID 95 (N): CB 37.054 37.054 36.166 0.888 RESID 96 (F): HA 4.157 4.157 4.067 0.090 RESID 96 (F): CA 61.630 61.630 60.935 0.695 RESID 96 (F): CB 38.473 38.473 39.242 -0.769 RESID 97 (F): HA 4.551 4.551 4.451 0.100 RESID 97 (F): CA 57.092 57.092 59.044 -1.952 RESID 97 (F): CB 41.072 41.072 39.000 2.072 RESID 98 (G): CA 44.746 44.746 44.345 0.401 RESID 98 (G): H 8.539 8.539 6.663 1.876 RESID 99 (P): HA 4.378 4.378 4.226 0.152 RESID 99 (P): CA 64.940 64.940 64.442 0.498 RESID 99 (P): CB 31.991 31.991 32.363 -0.372 RESID 100 (K): HA 4.359 4.359 4.319 0.040 RESID 100 (K): CA 55.906 55.906 56.099 -0.194 RESID 100 (K): CB 31.991 31.991 32.130 -0.140 RESID 100 (K): H 8.622 8.622 8.033 0.589 RESID 101 (E): HA 4.388 4.388 4.330 0.058 RESID 101 (E): CA 55.906 55.906 56.367 -0.461 RESID 101 (E): CB 32.523 32.523 30.536 1.987 RESID 101 (E): H 7.569 7.569 7.859 -0.290 RESID 102 (E): HA 4.296 4.296 4.289 0.007 RESID 102 (E): CA 55.375 55.375 56.623 -1.248 RESID 102 (E): CB 30.397 30.397 30.023 0.374 RESID 102 (E): H 8.440 8.440 8.647 -0.207 RESID 103 (V): HA 2.768 2.768 2.366 0.402 RESID 103 (V): CA 63.346 63.346 63.552 -0.206 RESID 103 (V): CB 31.991 31.991 32.321 -0.330 RESID 103 (V): H 8.552 8.552 8.660 -0.108 RESID 104 (K): HA 4.614 4.614 4.655 -0.041 RESID 104 (K): CA 55.375 55.375 54.586 0.789 RESID 104 (K): CB 35.180 35.180 31.564 3.616 RESID 104 (K): H 6.924 6.924 7.600 -0.676 RESID 105 (L): HA 4.911 4.911 4.597 0.314 RESID 105 (L): CA 52.717 52.717 53.424 -0.707 RESID 105 (L): CB 45.277 45.277 44.306 0.971 RESID 106 (E): HA 4.908 4.908 4.341 0.567 RESID 106 (E): CA 57.055 57.055 56.959 0.096 RESID 106 (E): CB 32.070 32.070 30.092 1.978 RESID 106 (E): H 8.982 8.982 8.897 0.085 RESID 107 (T): HA 5.524 5.524 4.791 0.733 RESID 107 (T): CA 61.220 61.220 61.913 -0.693 RESID 107 (T): CB 71.849 71.849 69.074 2.775 RESID 107 (T): H 9.357 9.357 8.773 0.584 RESID 108 (H): HA 6.061 6.061 4.832 1.229 RESID 108 (H): CA 53.249 53.249 54.983 -1.734 RESID 108 (H): CB 35.180 35.180 30.907 4.273 RESID 109 (I): HA 4.640 4.640 4.698 -0.058 RESID 109 (I): CA 59.095 59.095 59.001 0.094 RESID 109 (I): CB 41.026 41.026 41.379 -0.353 RESID 109 (I): H 8.818 8.818 8.051 0.767 RESID 110 (R): HA 5.234 5.234 5.014 0.220 RESID 110 (R): CA 54.843 54.843 53.711 1.132 RESID 110 (R): CB 31.991 31.991 30.163 1.828 RESID 110 (R): H 8.568 8.568 8.490 0.078 RESID 111 (V): HA 4.874 4.874 4.754 0.120 RESID 111 (V): CA 56.969 56.969 58.161 -1.192 RESID 111 (V): CB 33.585 33.585 32.056 1.528 RESID 111 (V): H 8.935 8.935 8.946 -0.011 RESID 112 (P): HA 4.499 4.499 4.589 -0.090 RESID 112 (P): CA 63.346 63.346 63.444 -0.098 RESID 112 (P): CB 31.991 31.991 31.465 0.526 RESID 113 (A): HA 3.910 3.910 4.045 -0.135 RESID 113 (A): CA 55.906 55.906 54.652 1.254 RESID 113 (A): CB 18.174 18.174 18.791 -0.617 RESID 113 (A): H 9.220 9.220 8.264 0.956 RESID 114 (S): HA 4.210 4.210 4.529 -0.319 RESID 114 (S): CA 60.157 60.157 59.660 0.497 RESID 115 (A): HA 4.485 4.485 4.135 0.350 RESID 115 (A): CA 52.186 52.186 54.336 -2.150 RESID 115 (A): CB 20.299 20.299 18.181 2.118 RESID 115 (A): H 7.752 7.752 8.037 -0.285 RESID 116 (A): HA 3.587 3.587 4.015 -0.428 RESID 116 (A): CA 55.375 55.375 54.674 0.701 RESID 116 (A): CB 18.174 18.174 18.220 -0.045 RESID 116 (A): H 7.429 7.429 7.827 -0.398 RESID 117 (G): CA 46.340 46.340 46.714 -0.374 RESID 118 (R): HA 4.177 4.177 4.389 -0.212 RESID 118 (R): CB 30.397 30.397 30.599 -0.202 RESID 119 (V): HA 3.652 3.652 3.758 -0.106 RESID 119 (V): CA 64.940 64.940 64.291 0.649 RESID 119 (V): CB 31.991 31.991 31.924 0.067 RESID 120 (I): HA 3.827 3.827 3.878 -0.051 RESID 120 (I): CB 39.431 39.431 38.267 1.164 RESID 121 (G): CA 43.062 43.062 44.831 -1.769 RESID 121 (G): H 7.924 7.924 7.721 0.203 RESID 125 (K): HA 4.147 4.147 4.056 0.091 RESID 127 (V): HA 3.919 3.919 3.737 0.182 RESID 128 (N): HA 4.488 4.488 4.363 0.125 RESID 128 (N): CA 55.375 55.375 56.709 -1.334 RESID 128 (N): CB 38.368 38.368 38.546 -0.178 RESID 128 (N): H 8.050 8.050 8.003 0.047 RESID 129 (E): H 8.138 8.138 7.823 0.315 RESID 130 (L): HA 4.060 4.060 3.976 0.084 RESID 130 (L): CB 42.088 42.088 41.933 0.155 RESID 131 (Q): HA 4.294 4.294 4.007 0.287 RESID 131 (Q): CA 59.095 59.095 58.693 0.402 RESID 131 (Q): CB 29.281 29.281 28.478 0.803 RESID 133 (L): HA 4.271 4.271 4.206 0.065 RESID 133 (L): CB 43.151 43.151 42.567 0.584 RESID 134 (T): HA 4.324 4.324 4.167 0.157 RESID 134 (T): CA 61.752 61.752 63.639 -1.887 RESID 134 (T): CB 70.047 70.047 70.130 -0.083 RESID 135 (A): HA 4.107 4.107 3.993 0.114 RESID 135 (A): CA 53.780 53.780 52.908 0.872 RESID 135 (A): CB 18.174 18.174 16.729 1.445 RESID 135 (A): H 8.013 8.013 7.851 0.162 RESID 136 (A): HA 4.539 4.539 4.757 -0.218 RESID 136 (A): CA 51.123 51.123 50.278 0.845 RESID 136 (A): CB 19.768 19.768 21.539 -1.771 RESID 136 (A): H 8.011 8.011 7.286 0.725 RESID 137 (E): HA 4.431 4.431 4.523 -0.092 RESID 137 (E): CB 36.243 36.243 30.779 5.463 RESID 137 (E): H 8.439 8.439 8.758 -0.319 RESID 138 (V): HA 4.882 4.882 4.988 -0.106 RESID 138 (V): CA 61.220 61.220 61.011 0.208 RESID 138 (V): CB 33.585 33.585 32.863 0.722 RESID 138 (V): H 8.280 8.280 8.390 -0.110 RESID 139 (V): HA 4.221 4.221 4.441 -0.220 RESID 139 (V): CA 60.689 60.689 59.774 0.915 RESID 139 (V): CB 36.243 36.243 35.293 0.950 RESID 139 (V): H 9.055 9.055 8.129 0.926 RESID 140 (V): HA 4.622 4.622 4.564 0.058 RESID 140 (V): CA 58.563 58.563 58.936 -0.373 RESID 140 (V): CB 31.991 31.991 32.791 -0.800 RESID 141 (P): HA 4.229 4.229 4.543 -0.314 RESID 141 (P): CA 63.346 63.346 63.235 0.111 RESID 141 (P): CB 31.460 31.460 32.483 -1.023 RESID 142 (R): HA 4.234 4.234 4.319 -0.085 RESID 142 (R): CA 56.437 56.437 56.774 -0.337 RESID 142 (R): CB 30.928 30.928 30.459 0.469 RESID 142 (R): H 8.499 8.499 8.405 0.094 RESID 143 (D): HA 4.410 4.410 4.833 -0.423 RESID 143 (D): CA 54.312 54.312 53.902 0.410 RESID 143 (D): CB 39.431 39.431 42.167 -2.736 RESID 143 (D): H 8.691 8.691 8.220 0.471 RESID 144 (Q): HA 4.365 4.365 4.695 -0.330 RESID 144 (Q): CA 55.056 55.056 56.406 -1.350 RESID 144 (Q): CB 31.069 31.069 30.229 0.840 RESID 144 (Q): H 7.898 7.898 8.825 -0.927 RESID 145 (T): HA 4.619 4.619 4.804 -0.185 RESID 145 (T): CA 59.626 59.626 59.696 -0.070 RESID 145 (T): CB 70.255 70.255 69.901 0.354 RESID 145 (T): H 8.695 8.695 7.779 0.916 RESID 146 (P): HA 4.340 4.340 4.475 -0.135 RESID 146 (P): CA 62.815 62.815 62.412 0.403 RESID 147 (D): HA 4.549 4.549 4.412 0.137 RESID 147 (D): CA 52.717 52.717 55.913 -3.196 RESID 147 (D): CB 41.026 41.026 40.688 0.338 RESID 147 (D): H 8.506 8.506 8.661 -0.155 RESID 148 (E): HA 4.170 4.170 4.127 0.043 RESID 148 (E): CA 58.563 58.563 58.176 0.387 RESID 148 (E): CB 28.271 28.271 29.536 -1.265 RESID 148 (E): H 9.159 9.159 8.199 0.960 RESID 149 (N): HA 4.936 4.936 4.623 0.313 RESID 149 (N): CA 52.717 52.717 53.622 -0.905 RESID 149 (N): CB 39.431 39.431 39.048 0.383 RESID 149 (N): H 8.364 8.364 7.723 0.641 RESID 150 (E): HA 3.771 3.771 3.927 -0.156 RESID 150 (E): CA 57.500 57.500 57.793 -0.293 RESID 150 (E): CB 27.850 27.850 27.734 0.116 RESID 150 (E): H 8.542 8.542 8.075 0.467 RESID 151 (Q): HA 5.021 5.021 5.596 -0.575 RESID 151 (Q): CA 54.843 54.843 54.381 0.462 RESID 151 (Q): CB 31.069 31.069 33.704 -2.635 RESID 151 (Q): H 8.441 8.441 7.738 0.703 RESID 152 (V): HA 4.582 4.582 4.791 -0.209 RESID 152 (V): CA 58.563 58.563 59.107 -0.544 RESID 152 (V): CB 34.117 34.117 35.721 -1.604 RESID 152 (V): H 8.999 8.999 8.967 0.032 RESID 153 (I): HA 4.628 4.628 5.392 -0.764 RESID 153 (I): CA 61.220 61.220 59.579 1.641 RESID 153 (I): CB 40.494 40.494 40.363 0.131 RESID 153 (I): H 8.972 8.972 8.229 0.743 RESID 154 (V): HA 4.234 4.234 4.725 -0.491 RESID 154 (V): CA 61.752 61.752 59.306 2.446 RESID 154 (V): CB 33.585 33.585 36.285 -2.700 RESID 154 (V): H 8.557 8.557 8.088 0.469 RESID 155 (K): HA 5.154 5.154 4.776 0.378 RESID 155 (K): CA 54.843 54.843 54.254 0.589 RESID 155 (K): CB 34.648 34.648 33.474 1.174 RESID 155 (K): H 8.951 8.951 7.870 1.081 RESID 156 (I): HA 5.035 5.035 5.097 -0.062 RESID 156 (I): CA 60.157 60.157 60.132 0.025 RESID 156 (I): CB 41.557 41.557 39.307 2.250 RESID 156 (I): H 9.538 9.538 8.729 0.809 RESID 157 (I): HA 5.101 5.101 4.905 0.196 RESID 157 (I): CA 60.689 60.689 59.250 1.439 RESID 157 (I): CB 40.494 40.494 40.779 -0.285 RESID 157 (I): H 9.468 9.468 8.393 1.075 RESID 158 (G): CA 45.809 45.809 45.265 0.544 RESID 158 (G): H 8.236 8.236 7.854 0.382 RESID 159 (H): HA 5.545 5.545 5.176 0.369 RESID 159 (H): CA 55.375 55.375 54.715 0.660 RESID 159 (H): CB 31.460 31.460 32.484 -1.024 RESID 159 (H): H 7.986 7.986 8.644 -0.658 RESID 160 (F): HA 3.186 3.186 3.022 0.164 RESID 160 (F): CA 62.283 62.283 61.095 1.188 RESID 160 (F): CB 38.368 38.368 38.133 0.235 RESID 161 (Y): HA 3.440 3.440 3.600 -0.160 RESID 161 (Y): CA 62.283 62.283 61.736 0.547 RESID 161 (Y): CB 37.837 37.837 37.614 0.223 RESID 162 (A): HA 4.052 4.052 3.956 0.096 RESID 162 (A): CA 54.843 54.843 54.754 0.089 RESID 162 (A): CB 18.705 18.705 18.172 0.533 RESID 162 (A): H 7.458 7.458 8.464 -1.006 RESID 163 (S): HA 3.832 3.832 4.056 -0.224 RESID 163 (S): CA 60.050 60.050 61.630 -1.580 RESID 163 (S): CB 63.346 63.346 63.183 0.163 RESID 163 (S): H 8.403 8.403 8.475 -0.072 RESID 164 (Q): HA 3.610 3.610 4.001 -0.391 RESID 164 (Q): CA 58.563 58.563 58.364 0.199 RESID 164 (Q): CB 6.594 6.594 28.015 -21.421 RESID 165 (M): HA 4.048 4.048 4.116 -0.068 RESID 165 (M): CA 58.563 58.563 58.295 0.268 RESID 165 (M): CB 31.991 31.991 32.658 -0.668 RESID 166 (A): HA 3.918 3.918 3.943 -0.025 RESID 166 (A): CB 18.076 18.076 18.349 -0.272 RESID 166 (A): H 8.208 8.208 7.968 0.240 RESID 167 (Q): HA 3.628 3.628 3.870 -0.242 RESID 167 (Q): CA 60.157 60.157 59.438 0.720 RESID 167 (Q): H 8.393 8.393 8.274 0.119 RESID 168 (R): HA 3.890 3.890 4.048 -0.158 RESID 168 (R): CA 53.036 53.036 58.801 -5.765 RESID 168 (R): CB 29.865 29.865 29.807 0.058 RESID 168 (R): H 8.220 8.220 8.022 0.198 RESID 169 (K): HA 4.133 4.133 4.159 -0.026 RESID 169 (K): CA 58.563 58.563 58.399 0.164 RESID 169 (K): CB 31.991 31.991 32.079 -0.088 RESID 169 (K): H 8.042 8.042 7.552 0.490 RESID 170 (I): HA 3.530 3.530 3.786 -0.256 RESID 170 (I): CA 65.472 65.472 64.126 1.346 RESID 170 (I): CB 36.774 36.774 37.883 -1.109 RESID 170 (I): H 8.190 8.190 8.071 0.119 RESID 171 (R): HA 3.867 3.867 4.021 -0.154 RESID 171 (R): CA 60.051 60.051 57.821 2.230 RESID 171 (R): CB 29.334 29.334 29.048 0.286 RESID 171 (R): H 7.984 7.984 8.042 -0.058 RESID 172 (D): HA 4.429 4.429 4.507 -0.078 RESID 172 (D): CA 57.500 57.500 56.998 0.502 RESID 172 (D): CB 40.494 40.494 41.100 -0.606 RESID 172 (D): H 7.993 7.993 7.726 0.267 RESID 173 (I): HA 3.650 3.650 3.940 -0.290 RESID 173 (I): CA 65.472 65.472 63.626 1.846 RESID 173 (I): CB 38.368 38.368 37.416 0.952 RESID 174 (L): HA 3.895 3.895 3.929 -0.034 RESID 174 (L): CA 57.500 57.500 57.812 -0.312 RESID 174 (L): CB 41.026 41.026 40.627 0.399 RESID 174 (L): H 8.270 8.270 7.668 0.602 RESID 175 (A): HA 4.144 4.144 3.982 0.162 RESID 175 (A): CA 54.056 54.056 55.446 -1.390 RESID 175 (A): CB 18.705 18.705 18.097 0.608 RESID 175 (A): H 7.960 7.960 7.585 0.375 RESID 176 (Q): HA 4.093 4.093 4.037 0.056 RESID 176 (Q): CA 58.054 58.054 58.758 -0.704 RESID 176 (Q): CB 29.070 29.070 28.515 0.555 RESID 176 (Q): H 7.696 7.696 7.549 0.147 RESID 177 (V): HA 3.825 3.825 3.768 0.057 RESID 177 (V): CA 64.051 64.051 65.995 -1.944 RESID 177 (V): CB 32.068 32.068 30.713 1.355 RESID 177 (V): H 7.850 7.850 7.890 -0.040 RESID 179 (Q): H 7.862 7.862 7.920 -0.058 N HA C CA CB H RESID 23 (E): ----- -0.071 ----- -0.005 0.227 -1.041 RESID 24 (T): ----- 0.329 ----- -0.125 1.434 ----- RESID 25 (V): ----- -0.091 ----- -0.540 -1.472 ----- RESID 26 (H): ----- 0.094 ----- -2.023 ----- ----- RESID 27 (V): ----- 0.290 ----- -0.095 2.028 0.518 RESID 28 (F): ----- 0.280 ----- 0.928 -0.483 ----- RESID 29 (I): ----- 0.203 ----- -0.037 -1.074 ----- RESID 30 (P): ----- 0.292 ----- -0.071 0.661 ----- RESID 31 (A): ----- -0.354 ----- 0.720 -0.767 ----- RESID 32 (Q): ----- -0.104 ----- -0.017 -1.083 ----- RESID 33 (A): ----- -0.679 ----- -1.799 -1.578 ----- RESID 34 (V): ----- -0.714 ----- 1.678 -0.195 ----- RESID 35 (G): ----- ----- ----- -0.417 ----- ----- RESID 36 (A): ----- -1.347 ----- -0.546 -0.209 ----- RESID 37 (I): ----- -0.303 ----- -1.887 -1.502 ----- RESID 38 (I): ----- 0.088 ----- 0.991 0.324 ----- RESID 39 (G): ----- ----- ----- 2.458 ----- ----- RESID 40 (K): ----- 0.809 ----- 1.072 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.887 ----- RESID 44 (H): ----- -0.034 ----- ----- -2.945 ----- RESID 45 (I): ----- 0.072 ----- -0.209 -0.744 ----- RESID 46 (K): ----- 0.024 ----- 1.420 0.506 ----- RESID 47 (Q): ----- -0.025 ----- ----- ----- ----- RESID 48 (L): ----- 1.618 ----- 0.705 0.567 ----- RESID 49 (S): ----- 0.257 ----- 0.219 ----- ----- RESID 50 (R): ----- -0.000 ----- 0.547 0.310 ----- RESID 51 (F): ----- -0.313 ----- 2.269 2.177 ----- RESID 52 (A): ----- -0.695 ----- 0.543 0.153 1.110 RESID 53 (S): ----- ----- ----- ----- 0.466 ----- RESID 54 (A): ----- 0.318 ----- -1.785 1.320 ----- RESID 55 (S): ----- 0.137 ----- ----- 0.367 ----- RESID 56 (I): ----- 0.337 ----- -0.237 1.103 ----- RESID 57 (K): ----- 0.047 ----- -0.395 -1.226 0.489 RESID 58 (I): ----- 0.680 ----- 0.826 -0.281 ----- RESID 59 (A): ----- -0.212 ----- 2.660 -0.558 ----- RESID 62 (E): ----- -0.025 ----- 0.594 0.615 ----- RESID 63 (T): ----- 0.038 ----- -0.266 0.054 ----- RESID 64 (P): ----- -0.051 ----- 0.820 -0.372 ----- RESID 65 (D): ----- 0.004 ----- -0.583 -0.282 -0.056 RESID 66 (S): ----- ----- ----- ----- 0.289 -0.007 RESID 67 (K): ----- 0.142 ----- -0.223 0.132 ----- RESID 68 (V): ----- 0.916 ----- -1.079 1.370 ----- RESID 69 (R): ----- 0.152 ----- -2.063 -1.500 ----- RESID 70 (M): ----- -1.304 ----- -0.142 1.517 ----- RESID 71 (V): ----- -0.049 ----- 0.760 ----- ----- RESID 72 (V): ----- 0.787 ----- -0.821 0.339 ----- RESID 73 (I): ----- 0.566 ----- 1.196 1.954 0.048 RESID 74 (T): ----- -0.112 ----- -0.018 0.928 0.658 RESID 75 (G): ----- ----- ----- 1.039 ----- ----- RESID 76 (P): ----- -0.097 ----- 1.638 -0.431 ----- RESID 77 (P): ----- -0.111 ----- 1.006 ----- ----- RESID 78 (E): ----- 0.103 ----- 0.487 -0.282 1.110 RESID 79 (A): ----- 0.266 ----- -0.767 1.897 -0.810 RESID 80 (Q): ----- -0.300 ----- -0.503 ----- ----- RESID 81 (F): ----- -0.180 ----- -0.565 0.293 0.108 RESID 82 (K): ----- -0.149 ----- 1.004 ----- ----- RESID 83 (A): ----- -0.180 ----- -0.032 0.928 ----- RESID 85 (G): ----- ----- ----- 0.731 ----- ----- RESID 86 (R): ----- -0.021 ----- -0.252 0.523 ----- RESID 87 (I): ----- -0.341 ----- 2.026 0.034 -0.019 RESID 88 (Y): ----- -0.376 ----- 1.402 0.806 -1.160 RESID 89 (G): ----- ----- ----- ----- ----- 0.095 RESID 90 (K): ----- 0.032 ----- -1.535 -0.617 ----- RESID 91 (L): ----- -0.136 ----- -0.211 -0.764 -0.200 RESID 92 (K): ----- -0.159 ----- 0.225 -0.400 ----- RESID 93 (E): ----- -0.036 ----- ----- 0.180 ----- RESID 94 (E): ----- 0.045 ----- 0.208 -0.154 ----- RESID 95 (N): ----- 0.719 ----- 1.546 0.888 ----- RESID 96 (F): ----- 0.090 ----- 0.695 -0.769 ----- RESID 97 (F): ----- 0.100 ----- -1.952 2.072 ----- RESID 98 (G): ----- ----- ----- 0.401 ----- 1.876 RESID 99 (P): ----- 0.152 ----- 0.498 -0.372 ----- RESID 100 (K): ----- 0.040 ----- -0.194 -0.140 0.589 RESID 101 (E): ----- 0.058 ----- -0.461 1.987 -0.290 RESID 102 (E): ----- 0.007 ----- -1.248 0.374 -0.207 RESID 103 (V): ----- 0.402 ----- -0.206 -0.330 -0.108 RESID 104 (K): ----- -0.041 ----- 0.789 3.616 -0.676 RESID 105 (L): ----- 0.314 ----- -0.707 0.971 ----- RESID 106 (E): ----- 0.567 ----- 0.096 1.978 0.085 RESID 107 (T): ----- 0.733 ----- -0.693 2.775 0.584 RESID 108 (H): ----- 1.229 ----- -1.734 4.273 ----- RESID 109 (I): ----- -0.058 ----- 0.094 -0.353 0.767 RESID 110 (R): ----- 0.220 ----- 1.132 1.828 0.078 RESID 111 (V): ----- 0.120 ----- -1.192 1.528 -0.011 RESID 112 (P): ----- -0.090 ----- -0.098 0.526 ----- RESID 113 (A): ----- -0.135 ----- 1.254 -0.617 0.956 RESID 114 (S): ----- -0.319 ----- 0.497 ----- ----- RESID 115 (A): ----- 0.350 ----- -2.150 2.118 -0.285 RESID 116 (A): ----- -0.428 ----- 0.701 -0.045 -0.398 RESID 117 (G): ----- ----- ----- -0.374 ----- ----- RESID 118 (R): ----- -0.212 ----- ----- -0.202 ----- RESID 119 (V): ----- -0.106 ----- 0.649 0.067 ----- RESID 120 (I): ----- -0.051 ----- ----- 1.164 ----- RESID 121 (G): ----- ----- ----- -1.769 ----- 0.203 RESID 125 (K): ----- 0.091 ----- ----- ----- ----- RESID 127 (V): ----- 0.182 ----- ----- ----- ----- RESID 128 (N): ----- 0.125 ----- -1.334 -0.178 0.047 RESID 129 (E): ----- ----- ----- ----- ----- 0.315 RESID 130 (L): ----- 0.084 ----- ----- 0.155 ----- RESID 131 (Q): ----- 0.287 ----- 0.402 0.803 ----- RESID 133 (L): ----- 0.065 ----- ----- 0.584 ----- RESID 134 (T): ----- 0.157 ----- -1.887 -0.083 ----- RESID 135 (A): ----- 0.114 ----- 0.872 1.445 0.162 RESID 136 (A): ----- -0.218 ----- 0.845 -1.771 0.725 RESID 137 (E): ----- -0.092 ----- ----- 5.463 -0.319 RESID 138 (V): ----- -0.106 ----- 0.208 0.722 -0.110 RESID 139 (V): ----- -0.220 ----- 0.915 0.950 0.926 RESID 140 (V): ----- 0.058 ----- -0.373 -0.800 ----- RESID 141 (P): ----- -0.314 ----- 0.111 -1.023 ----- RESID 142 (R): ----- -0.085 ----- -0.337 0.469 0.094 RESID 143 (D): ----- -0.423 ----- 0.410 -2.736 0.471 RESID 144 (Q): ----- -0.330 ----- -1.350 0.840 -0.927 RESID 145 (T): ----- -0.185 ----- -0.070 0.354 0.916 RESID 146 (P): ----- -0.135 ----- 0.403 ----- ----- RESID 147 (D): ----- 0.137 ----- -3.196 0.338 -0.155 RESID 148 (E): ----- 0.043 ----- 0.387 -1.265 0.960 RESID 149 (N): ----- 0.313 ----- -0.905 0.383 0.641 RESID 150 (E): ----- -0.156 ----- -0.293 0.116 0.467 RESID 151 (Q): ----- -0.575 ----- 0.462 -2.635 0.703 RESID 152 (V): ----- -0.209 ----- -0.544 -1.604 0.032 RESID 153 (I): ----- -0.764 ----- 1.641 0.131 0.743 RESID 154 (V): ----- -0.491 ----- 2.446 -2.700 0.469 RESID 155 (K): ----- 0.378 ----- 0.589 1.174 1.081 RESID 156 (I): ----- -0.062 ----- 0.025 2.250 0.809 RESID 157 (I): ----- 0.196 ----- 1.439 -0.285 1.075 RESID 158 (G): ----- ----- ----- 0.544 ----- 0.382 RESID 159 (H): ----- 0.369 ----- 0.660 -1.024 -0.658 RESID 160 (F): ----- 0.164 ----- 1.188 0.235 ----- RESID 161 (Y): ----- -0.160 ----- 0.547 0.223 ----- RESID 162 (A): ----- 0.096 ----- 0.089 0.533 -1.006 RESID 163 (S): ----- -0.224 ----- -1.580 0.163 -0.072 RESID 164 (Q): ----- -0.391 ----- 0.199 -21.421 ----- RESID 165 (M): ----- -0.068 ----- 0.268 -0.668 ----- RESID 166 (A): ----- -0.025 ----- ----- -0.272 0.240 RESID 167 (Q): ----- -0.242 ----- 0.720 ----- 0.119 RESID 168 (R): ----- -0.158 ----- -5.765 0.058 0.198 RESID 169 (K): ----- -0.026 ----- 0.164 -0.088 0.490 RESID 170 (I): ----- -0.256 ----- 1.346 -1.109 0.119 RESID 171 (R): ----- -0.154 ----- 2.230 0.286 -0.058 RESID 172 (D): ----- -0.078 ----- 0.502 -0.606 0.267 RESID 173 (I): ----- -0.290 ----- 1.846 0.952 ----- RESID 174 (L): ----- -0.034 ----- -0.312 0.399 0.602 RESID 175 (A): ----- 0.162 ----- -1.390 0.608 0.375 RESID 176 (Q): ----- 0.056 ----- -0.704 0.555 0.147 RESID 177 (V): ----- 0.057 ----- -1.944 1.355 -0.040 RESID 179 (Q): ----- ----- ----- ----- ----- -0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 152 Average Difference: -0.017 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 128 Average Difference: -0.047 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 122 Average Difference: -0.083 +/- 2.337 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 69 Average Difference: -0.214 +/- 0.572 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.881 0.271 RESID 23 (E): HA 4.576 4.576 4.516 0.060 RESID 23 (E): CA 55.105 55.105 55.637 -0.532 RESID 23 (E): CB 32.431 32.431 30.703 1.728 RESID 23 (E): H 7.926 7.926 8.283 -0.357 RESID 24 (T): HA 5.298 5.298 5.425 -0.127 RESID 24 (T): CA 62.286 62.286 61.799 0.487 RESID 24 (T): CB 70.759 70.759 69.196 1.563 RESID 25 (V): HA 4.435 4.435 4.477 -0.042 RESID 25 (V): CA 60.621 60.621 60.899 -0.278 RESID 25 (V): CB 35.023 35.023 35.281 -0.258 RESID 26 (H): HA 5.539 5.539 5.639 -0.100 RESID 26 (H): CA 52.142 52.142 53.964 -1.822 RESID 27 (V): HA 4.717 4.717 4.125 0.592 RESID 27 (V): CA 60.635 60.635 62.337 -1.702 RESID 27 (V): CB 35.238 35.238 33.227 2.011 RESID 27 (V): H 9.339 9.339 8.915 0.424 RESID 28 (F): HA 4.911 4.911 4.630 0.281 RESID 28 (F): CA 57.725 57.725 56.820 0.905 RESID 28 (F): CB 38.909 38.909 39.897 -0.988 RESID 29 (I): HA 4.886 4.886 4.705 0.181 RESID 29 (I): CA 57.114 57.114 57.029 0.084 RESID 29 (I): CB 38.915 38.915 40.188 -1.274 RESID 30 (P): HA 4.508 4.508 4.071 0.437 RESID 30 (P): CA 62.909 62.909 63.360 -0.451 RESID 30 (P): CB 31.841 31.841 31.620 0.221 RESID 31 (A): HA 3.593 3.593 3.888 -0.295 RESID 31 (A): CA 55.496 55.496 54.762 0.734 RESID 31 (A): CB 18.071 18.071 18.844 -0.773 RESID 32 (Q): HA 4.183 4.183 4.103 0.080 RESID 32 (Q): CA 57.341 57.341 58.766 -1.425 RESID 32 (Q): CB 27.867 27.867 28.399 -0.532 RESID 33 (A): HA 3.958 3.958 4.427 -0.469 RESID 33 (A): CA 51.416 51.416 54.070 -2.654 RESID 33 (A): CB 19.084 19.084 19.453 -0.369 RESID 34 (V): HA 2.886 2.886 3.602 -0.716 RESID 34 (V): CA 67.342 67.342 65.085 2.257 RESID 34 (V): CB 31.522 31.522 31.777 -0.255 RESID 35 (G): CA 46.899 46.899 47.326 -0.427 RESID 36 (A): HA 2.993 2.993 4.323 -1.330 RESID 36 (A): CA 53.238 53.238 53.912 -0.674 RESID 36 (A): CB 18.247 18.247 18.413 -0.166 RESID 37 (I): HA 3.451 3.451 3.757 -0.306 RESID 37 (I): CA 60.517 60.517 63.003 -2.486 RESID 37 (I): CB 35.310 35.310 37.078 -1.768 RESID 38 (I): HA 3.889 3.889 3.806 0.083 RESID 38 (I): CA 64.581 64.581 63.698 0.883 RESID 38 (I): CB 38.840 38.840 38.344 0.496 RESID 39 (G): CA 47.152 47.152 44.491 2.661 RESID 40 (K): HA 4.580 4.580 3.921 0.659 RESID 40 (K): CA 58.370 58.370 58.656 -0.286 RESID 41 (K): CB 32.800 32.800 33.312 -0.512 RESID 44 (H): HA 4.342 4.342 4.397 -0.055 RESID 44 (H): CB 27.233 27.233 29.876 -2.643 RESID 45 (I): HA 3.888 3.888 3.922 -0.034 RESID 45 (I): CA 64.638 64.638 64.171 0.467 RESID 45 (I): CB 37.250 37.250 37.849 -0.598 RESID 46 (K): HA 4.136 4.136 4.090 0.046 RESID 46 (K): CA 59.603 59.603 58.946 0.657 RESID 46 (K): CB 32.470 32.470 32.023 0.447 RESID 47 (Q): HA 4.034 4.034 3.829 0.205 RESID 48 (L): HA 4.042 4.042 4.174 -0.132 RESID 48 (L): CA 58.085 58.085 57.898 0.188 RESID 48 (L): CB 42.371 42.371 41.250 1.121 RESID 49 (S): HA 4.183 4.183 4.172 0.011 RESID 49 (S): CA 61.932 61.932 62.016 -0.084 RESID 50 (R): HA 4.159 4.159 4.051 0.108 RESID 50 (R): CA 58.431 58.431 58.480 -0.049 RESID 50 (R): CB 30.152 30.152 29.895 0.257 RESID 51 (F): HA 4.322 4.322 4.237 0.085 RESID 51 (F): CA 59.819 59.819 60.217 -0.398 RESID 51 (F): CB 39.525 39.525 38.690 0.835 RESID 52 (A): HA 3.763 3.763 4.405 -0.642 RESID 52 (A): CA 52.378 52.378 52.257 0.121 RESID 52 (A): CB 19.378 19.378 19.596 -0.218 RESID 52 (A): H 8.465 8.465 7.547 0.918 RESID 53 (S): CB 61.826 61.826 61.094 0.732 RESID 54 (A): HA 4.932 4.932 4.587 0.345 RESID 54 (A): CA 49.133 49.133 50.626 -1.493 RESID 54 (A): CB 23.398 23.398 21.856 1.542 RESID 55 (S): HA 4.766 4.766 4.682 0.084 RESID 55 (S): CB 63.541 63.541 63.111 0.430 RESID 56 (I): HA 4.992 4.992 4.638 0.354 RESID 56 (I): CA 60.191 60.191 60.470 -0.279 RESID 56 (I): CB 40.511 40.511 39.038 1.473 RESID 57 (K): HA 4.754 4.754 4.707 0.047 RESID 57 (K): CA 54.655 54.655 54.476 0.179 RESID 57 (K): CB 36.326 36.326 37.313 -0.987 RESID 57 (K): H 8.732 8.732 8.783 -0.051 RESID 58 (I): HA 4.711 4.711 4.117 0.594 RESID 58 (I): CA 60.597 60.597 59.473 1.124 RESID 58 (I): CB 37.464 37.464 37.427 0.037 RESID 59 (A): HA 4.508 4.508 4.747 -0.239 RESID 59 (A): CA 51.688 51.688 49.350 2.338 RESID 59 (A): CB 18.359 18.359 18.930 -0.571 RESID 62 (E): HA 4.039 4.039 4.214 -0.175 RESID 62 (E): CA 58.958 58.958 58.261 0.697 RESID 62 (E): CB 30.430 30.430 30.177 0.253 RESID 63 (T): HA 4.786 4.786 4.800 -0.014 RESID 63 (T): CA 58.498 58.498 58.800 -0.302 RESID 63 (T): CB 69.943 69.943 69.918 0.025 RESID 64 (P): HA 4.289 4.289 4.425 -0.136 RESID 64 (P): CA 64.733 64.733 63.616 1.117 RESID 64 (P): CB 31.673 31.673 31.762 -0.089 RESID 65 (D): HA 4.640 4.640 4.591 0.049 RESID 65 (D): CA 52.859 52.859 53.141 -0.282 RESID 65 (D): CB 40.460 40.460 40.067 0.393 RESID 65 (D): H 7.985 7.985 7.974 0.011 RESID 66 (S): CB 63.942 63.942 64.047 -0.105 RESID 66 (S): H 7.515 7.515 7.581 -0.066 RESID 67 (K): HA 4.343 4.343 4.204 0.139 RESID 67 (K): CA 57.242 57.242 58.089 -0.847 RESID 67 (K): CB 32.803 32.803 32.397 0.406 RESID 68 (V): HA 5.193 5.193 4.218 0.975 RESID 68 (V): CA 58.972 58.972 59.253 -0.281 RESID 68 (V): CB 36.216 36.216 34.013 2.203 RESID 69 (R): HA 4.692 4.692 4.506 0.186 RESID 69 (R): CA 52.273 52.273 54.688 -2.415 RESID 69 (R): CB 32.761 32.761 33.621 -0.860 RESID 70 (M): HA 3.798 3.798 5.434 -1.636 RESID 70 (M): CA 55.444 55.444 55.085 0.359 RESID 70 (M): CB 36.034 36.034 35.483 0.551 RESID 71 (V): HA 4.312 4.312 4.399 -0.087 RESID 71 (V): CA 60.897 60.897 61.187 -0.290 RESID 72 (V): HA 4.662 4.662 3.976 0.686 RESID 72 (V): CA 61.766 61.766 61.582 0.184 RESID 72 (V): CB 31.464 31.464 32.237 -0.773 RESID 73 (I): HA 4.933 4.933 5.297 -0.364 RESID 73 (I): CA 60.790 60.790 58.659 2.131 RESID 73 (I): CB 40.101 40.101 39.733 0.369 RESID 73 (I): H 8.981 8.981 8.402 0.579 RESID 74 (T): HA 5.630 5.630 5.267 0.363 RESID 74 (T): CA 60.813 60.813 61.355 -0.542 RESID 74 (T): CB 70.966 70.966 70.124 0.842 RESID 74 (T): H 9.227 9.227 8.899 0.328 RESID 75 (G): CA 45.032 45.032 44.101 0.931 RESID 76 (P): HA 5.169 5.169 4.771 0.398 RESID 76 (P): CA 62.448 62.448 61.934 0.514 RESID 76 (P): CB 30.567 30.567 30.911 -0.344 RESID 77 (P): HA 3.960 3.960 4.258 -0.298 RESID 77 (P): CA 67.086 67.086 65.424 1.662 RESID 78 (E): HA 4.135 4.135 4.188 -0.053 RESID 78 (E): CA 59.899 59.899 58.833 1.066 RESID 78 (E): CB 29.030 29.030 28.856 0.174 RESID 78 (E): H 9.555 9.555 8.654 0.901 RESID 79 (A): HA 4.369 4.369 4.321 0.048 RESID 79 (A): CA 54.273 54.273 54.263 0.010 RESID 79 (A): CB 20.129 20.129 18.482 1.647 RESID 79 (A): H 7.018 7.018 8.520 -1.502 RESID 80 (Q): HA 3.782 3.782 4.054 -0.272 RESID 80 (Q): CA 58.141 58.141 58.982 -0.841 RESID 81 (F): HA 4.104 4.104 4.206 -0.102 RESID 81 (F): CA 61.409 61.409 61.958 -0.549 RESID 81 (F): CB 39.530 39.530 38.997 0.533 RESID 81 (F): H 8.005 8.005 7.843 0.162 RESID 82 (K): HA 3.997 3.997 4.017 -0.020 RESID 82 (K): CA 60.011 60.011 59.148 0.863 RESID 83 (A): HA 3.937 3.937 4.139 -0.202 RESID 83 (A): CA 55.239 55.239 55.129 0.110 RESID 83 (A): CB 19.027 19.027 18.664 0.363 RESID 85 (G): CA 47.426 47.426 46.796 0.630 RESID 86 (R): HA 4.155 4.155 4.151 0.004 RESID 86 (R): CA 57.053 57.053 57.262 -0.209 RESID 86 (R): CB 30.173 30.173 29.779 0.394 RESID 87 (I): HA 3.484 3.484 3.789 -0.305 RESID 87 (I): CA 65.702 65.702 64.025 1.677 RESID 87 (I): CB 37.382 37.382 37.645 -0.263 RESID 87 (I): H 7.681 7.681 7.410 0.271 RESID 88 (Y): HA 3.798 3.798 4.213 -0.415 RESID 88 (Y): CA 62.987 62.987 61.622 1.365 RESID 88 (Y): CB 38.104 38.104 37.788 0.316 RESID 88 (Y): H 8.021 8.021 8.752 -0.731 RESID 89 (G): H 8.005 8.005 7.603 0.402 RESID 90 (K): HA 4.177 4.177 4.294 -0.117 RESID 90 (K): CA 57.418 57.418 57.134 0.284 RESID 90 (K): CB 31.390 31.390 31.951 -0.561 RESID 91 (L): HA 4.138 4.138 4.332 -0.194 RESID 91 (L): CA 57.805 57.805 57.828 -0.023 RESID 91 (L): CB 40.733 40.733 41.065 -0.332 RESID 91 (L): H 7.545 7.545 7.393 0.152 RESID 92 (K): HA 4.316 4.316 4.322 -0.006 RESID 92 (K): CA 58.765 58.765 57.725 1.040 RESID 92 (K): CB 32.134 32.134 31.597 0.537 RESID 93 (E): HA 4.085 4.085 4.149 -0.064 RESID 93 (E): CB 29.938 29.938 29.502 0.436 RESID 94 (E): HA 4.259 4.259 4.254 0.005 RESID 94 (E): CA 55.394 55.394 55.352 0.042 RESID 94 (E): CB 29.535 29.535 29.126 0.409 RESID 95 (N): HA 4.508 4.508 4.406 0.102 RESID 95 (N): CA 55.499 55.499 53.803 1.696 RESID 95 (N): CB 37.054 37.054 36.973 0.081 RESID 96 (F): HA 4.157 4.157 4.173 -0.016 RESID 96 (F): CA 61.630 61.630 60.451 1.179 RESID 96 (F): CB 38.473 38.473 39.003 -0.530 RESID 97 (F): HA 4.551 4.551 4.811 -0.260 RESID 97 (F): CA 57.092 57.092 56.867 0.225 RESID 97 (F): CB 41.072 41.072 39.384 1.688 RESID 98 (G): CA 44.746 44.746 45.019 -0.273 RESID 98 (G): H 8.539 8.539 7.658 0.881 RESID 99 (P): HA 4.378 4.378 4.388 -0.010 RESID 99 (P): CA 64.940 64.940 64.922 0.018 RESID 99 (P): CB 31.991 31.991 31.973 0.018 RESID 100 (K): HA 4.359 4.359 4.491 -0.132 RESID 100 (K): CA 55.906 55.906 55.644 0.262 RESID 100 (K): CB 31.991 31.991 32.141 -0.150 RESID 100 (K): H 8.622 8.622 8.048 0.574 RESID 101 (E): HA 4.388 4.388 4.387 0.001 RESID 101 (E): CA 55.906 55.906 55.387 0.519 RESID 101 (E): CB 32.523 32.523 30.537 1.986 RESID 101 (E): H 7.569 7.569 8.009 -0.440 RESID 102 (E): HA 4.296 4.296 4.310 -0.014 RESID 102 (E): CA 55.375 55.375 57.027 -1.652 RESID 102 (E): CB 30.397 30.397 30.454 -0.057 RESID 102 (E): H 8.440 8.440 8.683 -0.243 RESID 103 (V): HA 2.768 2.768 3.772 -1.004 RESID 103 (V): CA 63.346 63.346 63.014 0.332 RESID 103 (V): CB 31.991 31.991 31.960 0.031 RESID 103 (V): H 8.552 8.552 8.465 0.087 RESID 104 (K): HA 4.614 4.614 4.585 0.029 RESID 104 (K): CA 55.375 55.375 54.525 0.850 RESID 104 (K): CB 35.180 35.180 32.007 3.173 RESID 104 (K): H 6.924 6.924 7.666 -0.742 RESID 105 (L): HA 4.911 4.911 4.575 0.336 RESID 105 (L): CA 52.717 52.717 52.746 -0.029 RESID 105 (L): CB 45.277 45.277 45.568 -0.291 RESID 106 (E): HA 4.908 4.908 5.174 -0.266 RESID 106 (E): CA 57.055 57.055 54.997 2.058 RESID 106 (E): CB 32.070 32.070 31.643 0.427 RESID 106 (E): H 8.982 8.982 8.935 0.047 RESID 107 (T): HA 5.524 5.524 4.868 0.656 RESID 107 (T): CA 61.220 61.220 61.333 -0.113 RESID 107 (T): CB 71.849 71.849 70.882 0.967 RESID 107 (T): H 9.357 9.357 9.003 0.354 RESID 108 (H): HA 6.061 6.061 5.480 0.581 RESID 108 (H): CA 53.249 53.249 54.401 -1.152 RESID 108 (H): CB 35.180 35.180 31.942 3.238 RESID 109 (I): HA 4.640 4.640 4.698 -0.058 RESID 109 (I): CA 59.095 59.095 59.529 -0.433 RESID 109 (I): CB 41.026 41.026 39.889 1.137 RESID 109 (I): H 8.818 8.818 8.632 0.186 RESID 110 (R): HA 5.234 5.234 4.592 0.642 RESID 110 (R): CA 54.843 54.843 55.380 -0.537 RESID 110 (R): CB 31.991 31.991 29.409 2.582 RESID 110 (R): H 8.568 8.568 8.794 -0.226 RESID 111 (V): HA 4.874 4.874 4.566 0.308 RESID 111 (V): CA 56.969 56.969 58.133 -1.164 RESID 111 (V): CB 33.585 33.585 36.505 -2.920 RESID 111 (V): H 8.935 8.935 8.577 0.358 RESID 112 (P): HA 4.499 4.499 4.428 0.071 RESID 112 (P): CA 63.346 63.346 63.257 0.089 RESID 112 (P): CB 31.991 31.991 32.023 -0.032 RESID 113 (A): HA 3.910 3.910 3.981 -0.071 RESID 113 (A): CA 55.906 55.906 55.386 0.519 RESID 113 (A): CB 18.174 18.174 18.528 -0.354 RESID 113 (A): H 9.220 9.220 8.044 1.176 RESID 114 (S): HA 4.210 4.210 4.258 -0.048 RESID 114 (S): CA 60.157 60.157 61.015 -0.858 RESID 115 (A): HA 4.485 4.485 4.067 0.418 RESID 115 (A): CA 52.186 52.186 54.389 -2.203 RESID 115 (A): CB 20.299 20.299 17.952 2.347 RESID 115 (A): H 7.752 7.752 7.508 0.244 RESID 116 (A): HA 3.587 3.587 4.128 -0.541 RESID 116 (A): CA 55.375 55.375 54.712 0.663 RESID 116 (A): CB 18.174 18.174 18.322 -0.148 RESID 116 (A): H 7.429 7.429 7.787 -0.358 RESID 117 (G): CA 46.340 46.340 46.505 -0.166 RESID 118 (R): HA 4.177 4.177 4.260 -0.083 RESID 118 (R): CB 30.397 30.397 30.430 -0.033 RESID 119 (V): HA 3.652 3.652 3.713 -0.061 RESID 119 (V): CA 64.940 64.940 64.683 0.257 RESID 119 (V): CB 31.991 31.991 32.294 -0.303 RESID 120 (I): HA 3.827 3.827 3.943 -0.116 RESID 120 (I): CB 39.431 39.431 37.962 1.469 RESID 121 (G): CA 43.062 43.062 45.127 -2.064 RESID 121 (G): H 7.924 7.924 7.677 0.247 RESID 125 (K): HA 4.147 4.147 4.597 -0.450 RESID 127 (V): HA 3.919 3.919 3.754 0.165 RESID 128 (N): HA 4.488 4.488 4.804 -0.316 RESID 128 (N): CA 55.375 55.375 55.812 -0.437 RESID 128 (N): CB 38.368 38.368 38.283 0.085 RESID 128 (N): H 8.050 8.050 7.519 0.531 RESID 129 (E): H 8.138 8.138 8.402 -0.264 RESID 130 (L): HA 4.060 4.060 3.841 0.219 RESID 130 (L): CB 42.088 42.088 41.726 0.362 RESID 131 (Q): HA 4.294 4.294 4.199 0.095 RESID 131 (Q): CA 59.095 59.095 58.959 0.136 RESID 131 (Q): CB 29.281 29.281 28.584 0.697 RESID 133 (L): HA 4.271 4.271 4.241 0.030 RESID 133 (L): CB 43.151 43.151 42.193 0.958 RESID 134 (T): HA 4.324 4.324 4.309 0.015 RESID 134 (T): CA 61.752 61.752 63.161 -1.409 RESID 134 (T): CB 70.047 70.047 70.576 -0.529 RESID 135 (A): HA 4.107 4.107 3.989 0.118 RESID 135 (A): CA 53.780 53.780 52.991 0.789 RESID 135 (A): CB 18.174 18.174 16.813 1.361 RESID 135 (A): H 8.013 8.013 7.865 0.148 RESID 136 (A): HA 4.539 4.539 4.548 -0.009 RESID 136 (A): CA 51.123 51.123 50.367 0.756 RESID 136 (A): CB 19.768 19.768 21.624 -1.856 RESID 136 (A): H 8.011 8.011 7.239 0.772 RESID 137 (E): HA 4.431 4.431 4.565 -0.134 RESID 137 (E): CB 36.243 36.243 30.345 5.899 RESID 137 (E): H 8.439 8.439 8.475 -0.036 RESID 138 (V): HA 4.882 4.882 4.277 0.605 RESID 138 (V): CA 61.220 61.220 61.549 -0.329 RESID 138 (V): CB 33.585 33.585 32.222 1.363 RESID 138 (V): H 8.280 8.280 8.413 -0.133 RESID 139 (V): HA 4.221 4.221 4.486 -0.265 RESID 139 (V): CA 60.689 60.689 60.223 0.466 RESID 139 (V): CB 36.243 36.243 35.089 1.154 RESID 139 (V): H 9.055 9.055 8.668 0.387 RESID 140 (V): HA 4.622 4.622 4.628 -0.006 RESID 140 (V): CA 58.563 58.563 57.732 0.831 RESID 140 (V): CB 31.991 31.991 34.792 -2.801 RESID 141 (P): HA 4.229 4.229 4.757 -0.528 RESID 141 (P): CA 63.346 63.346 62.996 0.350 RESID 141 (P): CB 31.460 31.460 32.440 -0.980 RESID 142 (R): HA 4.234 4.234 4.296 -0.062 RESID 142 (R): CA 56.437 56.437 56.259 0.178 RESID 142 (R): CB 30.928 30.928 29.895 1.033 RESID 142 (R): H 8.499 8.499 8.719 -0.220 RESID 143 (D): HA 4.410 4.410 4.512 -0.102 RESID 143 (D): CA 54.312 54.312 53.565 0.747 RESID 143 (D): CB 39.431 39.431 41.369 -1.938 RESID 143 (D): H 8.691 8.691 7.702 0.989 RESID 144 (Q): HA 4.365 4.365 4.027 0.338 RESID 144 (Q): CA 55.056 55.056 56.390 -1.334 RESID 144 (Q): CB 31.069 31.069 27.733 3.336 RESID 144 (Q): H 7.898 7.898 8.727 -0.829 RESID 145 (T): HA 4.619 4.619 4.030 0.589 RESID 145 (T): CA 59.626 59.626 62.419 -2.793 RESID 145 (T): CB 70.255 70.255 67.712 2.543 RESID 145 (T): H 8.695 8.695 8.435 0.260 RESID 146 (P): HA 4.340 4.340 4.580 -0.240 RESID 146 (P): CA 62.815 62.815 62.501 0.314 RESID 147 (D): HA 4.549 4.549 4.459 0.090 RESID 147 (D): CA 52.717 52.717 55.295 -2.578 RESID 147 (D): CB 41.026 41.026 40.628 0.398 RESID 147 (D): H 8.506 8.506 8.506 0.000 RESID 148 (E): HA 4.170 4.170 4.016 0.154 RESID 148 (E): CA 58.563 58.563 58.826 -0.263 RESID 148 (E): CB 28.271 28.271 29.633 -1.362 RESID 148 (E): H 9.159 9.159 8.145 1.014 RESID 149 (N): HA 4.936 4.936 4.691 0.245 RESID 149 (N): CA 52.717 52.717 52.398 0.319 RESID 149 (N): CB 39.431 39.431 38.934 0.497 RESID 149 (N): H 8.364 8.364 7.646 0.718 RESID 150 (E): HA 3.771 3.771 3.886 -0.115 RESID 150 (E): CA 57.500 57.500 57.743 -0.243 RESID 150 (E): CB 27.850 27.850 27.309 0.541 RESID 150 (E): H 8.542 8.542 8.299 0.243 RESID 151 (Q): HA 5.021 5.021 4.775 0.246 RESID 151 (Q): CA 54.843 54.843 54.808 0.035 RESID 151 (Q): CB 31.069 31.069 32.468 -1.399 RESID 151 (Q): H 8.441 8.441 7.763 0.678 RESID 152 (V): HA 4.582 4.582 4.664 -0.082 RESID 152 (V): CA 58.563 58.563 58.839 -0.276 RESID 152 (V): CB 34.117 34.117 35.099 -0.982 RESID 152 (V): H 8.999 8.999 9.184 -0.185 RESID 153 (I): HA 4.628 4.628 4.742 -0.114 RESID 153 (I): CA 61.220 61.220 60.046 1.174 RESID 153 (I): CB 40.494 40.494 40.946 -0.452 RESID 153 (I): H 8.972 8.972 8.006 0.966 RESID 154 (V): HA 4.234 4.234 4.350 -0.116 RESID 154 (V): CA 61.752 61.752 61.316 0.437 RESID 154 (V): CB 33.585 33.585 33.016 0.569 RESID 154 (V): H 8.557 8.557 8.662 -0.105 RESID 155 (K): HA 5.154 5.154 5.079 0.075 RESID 155 (K): CA 54.843 54.843 54.560 0.283 RESID 155 (K): CB 34.648 34.648 33.894 0.754 RESID 155 (K): H 8.951 8.951 8.872 0.079 RESID 156 (I): HA 5.035 5.035 5.450 -0.415 RESID 156 (I): CA 60.157 60.157 59.845 0.312 RESID 156 (I): CB 41.557 41.557 39.984 1.573 RESID 156 (I): H 9.538 9.538 8.802 0.736 RESID 157 (I): HA 5.101 5.101 4.885 0.216 RESID 157 (I): CA 60.689 60.689 59.291 1.398 RESID 157 (I): CB 40.494 40.494 40.220 0.274 RESID 157 (I): H 9.468 9.468 8.067 1.401 RESID 158 (G): CA 45.809 45.809 45.137 0.672 RESID 158 (G): H 8.236 8.236 7.728 0.508 RESID 159 (H): HA 5.545 5.545 4.957 0.588 RESID 159 (H): CA 55.375 55.375 54.478 0.896 RESID 159 (H): CB 31.460 31.460 31.159 0.301 RESID 159 (H): H 7.986 7.986 8.044 -0.058 RESID 160 (F): HA 3.186 3.186 2.960 0.226 RESID 160 (F): CA 62.283 62.283 60.931 1.353 RESID 160 (F): CB 38.368 38.368 36.573 1.795 RESID 161 (Y): HA 3.440 3.440 3.955 -0.515 RESID 161 (Y): CA 62.283 62.283 61.061 1.222 RESID 161 (Y): CB 37.837 37.837 36.456 1.381 RESID 162 (A): HA 4.052 4.052 4.167 -0.115 RESID 162 (A): CA 54.843 54.843 54.610 0.233 RESID 162 (A): CB 18.705 18.705 18.172 0.533 RESID 162 (A): H 7.458 7.458 8.315 -0.857 RESID 163 (S): HA 3.832 3.832 3.954 -0.122 RESID 163 (S): CA 60.050 60.050 62.127 -2.077 RESID 163 (S): CB 63.346 63.346 62.999 0.346 RESID 163 (S): H 8.403 8.403 8.309 0.094 RESID 164 (Q): HA 3.610 3.610 3.981 -0.371 RESID 164 (Q): CA 58.563 58.563 59.059 -0.497 RESID 164 (Q): CB 6.594 6.594 28.629 -22.035 RESID 165 (M): HA 4.048 4.048 4.236 -0.188 RESID 165 (M): CA 58.563 58.563 58.732 -0.169 RESID 165 (M): CB 31.991 31.991 32.768 -0.777 RESID 166 (A): HA 3.918 3.918 3.978 -0.060 RESID 166 (A): CB 18.076 18.076 18.229 -0.153 RESID 166 (A): H 8.208 8.208 8.499 -0.291 RESID 167 (Q): HA 3.628 3.628 3.907 -0.279 RESID 167 (Q): CA 60.157 60.157 59.759 0.398 RESID 167 (Q): H 8.393 8.393 8.721 -0.328 RESID 168 (R): HA 3.890 3.890 4.437 -0.547 RESID 168 (R): CA 53.036 53.036 58.274 -5.238 RESID 168 (R): CB 29.865 29.865 29.903 -0.038 RESID 168 (R): H 8.220 8.220 7.978 0.242 RESID 169 (K): HA 4.133 4.133 4.145 -0.012 RESID 169 (K): CA 58.563 58.563 58.596 -0.033 RESID 169 (K): CB 31.991 31.991 31.950 0.041 RESID 169 (K): H 8.042 8.042 7.444 0.598 RESID 170 (I): HA 3.530 3.530 3.785 -0.255 RESID 170 (I): CA 65.472 65.472 64.193 1.279 RESID 170 (I): CB 36.774 36.774 37.798 -1.024 RESID 170 (I): H 8.190 8.190 8.574 -0.384 RESID 171 (R): HA 3.867 3.867 4.065 -0.198 RESID 171 (R): CA 60.051 60.051 58.407 1.644 RESID 171 (R): CB 29.334 29.334 29.592 -0.258 RESID 171 (R): H 7.984 7.984 8.091 -0.107 RESID 172 (D): HA 4.429 4.429 4.586 -0.157 RESID 172 (D): CA 57.500 57.500 56.920 0.580 RESID 172 (D): CB 40.494 40.494 41.544 -1.050 RESID 172 (D): H 7.993 7.993 7.766 0.227 RESID 173 (I): HA 3.650 3.650 3.931 -0.281 RESID 173 (I): CA 65.472 65.472 63.880 1.592 RESID 173 (I): CB 38.368 38.368 37.480 0.888 RESID 174 (L): HA 3.895 3.895 3.912 -0.017 RESID 174 (L): CA 57.500 57.500 57.068 0.432 RESID 174 (L): CB 41.026 41.026 40.724 0.302 RESID 174 (L): H 8.270 8.270 7.735 0.535 RESID 175 (A): HA 4.144 4.144 3.890 0.254 RESID 175 (A): CA 54.056 54.056 55.088 -1.032 RESID 175 (A): CB 18.705 18.705 18.258 0.448 RESID 175 (A): H 7.960 7.960 8.024 -0.064 RESID 176 (Q): HA 4.093 4.093 4.080 0.013 RESID 176 (Q): CA 58.054 58.054 58.567 -0.513 RESID 176 (Q): CB 29.070 29.070 28.576 0.494 RESID 176 (Q): H 7.696 7.696 7.728 -0.032 RESID 177 (V): HA 3.825 3.825 3.712 0.113 RESID 177 (V): CA 64.051 64.051 65.485 -1.434 RESID 177 (V): CB 32.068 32.068 30.985 1.083 RESID 177 (V): H 7.850 7.850 7.720 0.130 RESID 179 (Q): H 7.862 7.862 8.120 -0.258 N HA C CA CB H RESID 23 (E): ----- 0.060 ----- -0.532 1.728 -0.357 RESID 24 (T): ----- -0.127 ----- 0.487 1.563 ----- RESID 25 (V): ----- -0.042 ----- -0.278 -0.258 ----- RESID 26 (H): ----- -0.100 ----- -1.822 ----- ----- RESID 27 (V): ----- 0.592 ----- -1.702 2.011 0.424 RESID 28 (F): ----- 0.281 ----- 0.905 -0.988 ----- RESID 29 (I): ----- 0.181 ----- 0.084 -1.274 ----- RESID 30 (P): ----- 0.437 ----- -0.451 0.221 ----- RESID 31 (A): ----- -0.295 ----- 0.734 -0.773 ----- RESID 32 (Q): ----- 0.080 ----- -1.425 -0.532 ----- RESID 33 (A): ----- -0.469 ----- -2.654 -0.369 ----- RESID 34 (V): ----- -0.716 ----- 2.257 -0.255 ----- RESID 35 (G): ----- ----- ----- -0.427 ----- ----- RESID 36 (A): ----- -1.330 ----- -0.674 -0.166 ----- RESID 37 (I): ----- -0.306 ----- -2.486 -1.768 ----- RESID 38 (I): ----- 0.083 ----- 0.883 0.496 ----- RESID 39 (G): ----- ----- ----- 2.661 ----- ----- RESID 40 (K): ----- 0.659 ----- -0.286 ----- ----- RESID 41 (K): ----- ----- ----- ----- -0.512 ----- RESID 44 (H): ----- -0.055 ----- ----- -2.643 ----- RESID 45 (I): ----- -0.034 ----- 0.467 -0.598 ----- RESID 46 (K): ----- 0.046 ----- 0.657 0.447 ----- RESID 47 (Q): ----- 0.205 ----- ----- ----- ----- RESID 48 (L): ----- -0.132 ----- 0.188 1.121 ----- RESID 49 (S): ----- 0.011 ----- -0.084 ----- ----- RESID 50 (R): ----- 0.108 ----- -0.049 0.257 ----- RESID 51 (F): ----- 0.085 ----- -0.398 0.835 ----- RESID 52 (A): ----- -0.642 ----- 0.121 -0.218 0.918 RESID 53 (S): ----- ----- ----- ----- 0.732 ----- RESID 54 (A): ----- 0.345 ----- -1.493 1.542 ----- RESID 55 (S): ----- 0.084 ----- ----- 0.430 ----- RESID 56 (I): ----- 0.354 ----- -0.279 1.473 ----- RESID 57 (K): ----- 0.047 ----- 0.179 -0.987 -0.051 RESID 58 (I): ----- 0.594 ----- 1.124 0.037 ----- RESID 59 (A): ----- -0.239 ----- 2.338 -0.571 ----- RESID 62 (E): ----- -0.175 ----- 0.697 0.253 ----- RESID 63 (T): ----- -0.014 ----- -0.302 0.025 ----- RESID 64 (P): ----- -0.136 ----- 1.117 -0.089 ----- RESID 65 (D): ----- 0.049 ----- -0.282 0.393 0.011 RESID 66 (S): ----- ----- ----- ----- -0.105 -0.066 RESID 67 (K): ----- 0.139 ----- -0.847 0.406 ----- RESID 68 (V): ----- 0.975 ----- -0.281 2.203 ----- RESID 69 (R): ----- 0.186 ----- -2.415 -0.860 ----- RESID 70 (M): ----- -1.636 ----- 0.359 0.551 ----- RESID 71 (V): ----- -0.087 ----- -0.290 ----- ----- RESID 72 (V): ----- 0.686 ----- 0.184 -0.773 ----- RESID 73 (I): ----- -0.364 ----- 2.131 0.369 0.579 RESID 74 (T): ----- 0.363 ----- -0.542 0.842 0.328 RESID 75 (G): ----- ----- ----- 0.931 ----- ----- RESID 76 (P): ----- 0.398 ----- 0.514 -0.344 ----- RESID 77 (P): ----- -0.298 ----- 1.662 ----- ----- RESID 78 (E): ----- -0.053 ----- 1.066 0.174 0.901 RESID 79 (A): ----- 0.048 ----- 0.010 1.647 -1.502 RESID 80 (Q): ----- -0.272 ----- -0.841 ----- ----- RESID 81 (F): ----- -0.102 ----- -0.549 0.533 0.162 RESID 82 (K): ----- -0.020 ----- 0.863 ----- ----- RESID 83 (A): ----- -0.202 ----- 0.110 0.363 ----- RESID 85 (G): ----- ----- ----- 0.630 ----- ----- RESID 86 (R): ----- 0.004 ----- -0.209 0.394 ----- RESID 87 (I): ----- -0.305 ----- 1.677 -0.263 0.271 RESID 88 (Y): ----- -0.415 ----- 1.365 0.316 -0.731 RESID 89 (G): ----- ----- ----- ----- ----- 0.402 RESID 90 (K): ----- -0.117 ----- 0.284 -0.561 ----- RESID 91 (L): ----- -0.194 ----- -0.023 -0.332 0.152 RESID 92 (K): ----- -0.006 ----- 1.040 0.537 ----- RESID 93 (E): ----- -0.064 ----- ----- 0.436 ----- RESID 94 (E): ----- 0.005 ----- 0.042 0.409 ----- RESID 95 (N): ----- 0.102 ----- 1.696 0.081 ----- RESID 96 (F): ----- -0.016 ----- 1.179 -0.530 ----- RESID 97 (F): ----- -0.260 ----- 0.225 1.688 ----- RESID 98 (G): ----- ----- ----- -0.273 ----- 0.881 RESID 99 (P): ----- -0.010 ----- 0.018 0.018 ----- RESID 100 (K): ----- -0.132 ----- 0.262 -0.150 0.574 RESID 101 (E): ----- 0.001 ----- 0.519 1.986 -0.440 RESID 102 (E): ----- -0.014 ----- -1.652 -0.057 -0.243 RESID 103 (V): ----- -1.004 ----- 0.332 0.031 0.087 RESID 104 (K): ----- 0.029 ----- 0.850 3.173 -0.742 RESID 105 (L): ----- 0.336 ----- -0.029 -0.291 ----- RESID 106 (E): ----- -0.266 ----- 2.058 0.427 0.047 RESID 107 (T): ----- 0.656 ----- -0.113 0.967 0.354 RESID 108 (H): ----- 0.581 ----- -1.152 3.238 ----- RESID 109 (I): ----- -0.058 ----- -0.433 1.137 0.186 RESID 110 (R): ----- 0.642 ----- -0.537 2.582 -0.226 RESID 111 (V): ----- 0.308 ----- -1.164 -2.920 0.358 RESID 112 (P): ----- 0.071 ----- 0.089 -0.032 ----- RESID 113 (A): ----- -0.071 ----- 0.519 -0.354 1.176 RESID 114 (S): ----- -0.048 ----- -0.858 ----- ----- RESID 115 (A): ----- 0.418 ----- -2.203 2.347 0.244 RESID 116 (A): ----- -0.541 ----- 0.663 -0.148 -0.358 RESID 117 (G): ----- ----- ----- -0.166 ----- ----- RESID 118 (R): ----- -0.083 ----- ----- -0.033 ----- RESID 119 (V): ----- -0.061 ----- 0.257 -0.303 ----- RESID 120 (I): ----- -0.116 ----- ----- 1.469 ----- RESID 121 (G): ----- ----- ----- -2.064 ----- 0.247 RESID 125 (K): ----- -0.450 ----- ----- ----- ----- RESID 127 (V): ----- 0.165 ----- ----- ----- ----- RESID 128 (N): ----- -0.316 ----- -0.437 0.085 0.531 RESID 129 (E): ----- ----- ----- ----- ----- -0.264 RESID 130 (L): ----- 0.219 ----- ----- 0.362 ----- RESID 131 (Q): ----- 0.095 ----- 0.136 0.697 ----- RESID 133 (L): ----- 0.030 ----- ----- 0.958 ----- RESID 134 (T): ----- 0.015 ----- -1.409 -0.529 ----- RESID 135 (A): ----- 0.118 ----- 0.789 1.361 0.148 RESID 136 (A): ----- -0.009 ----- 0.756 -1.856 0.772 RESID 137 (E): ----- -0.134 ----- ----- 5.899 -0.036 RESID 138 (V): ----- 0.605 ----- -0.329 1.363 -0.133 RESID 139 (V): ----- -0.265 ----- 0.466 1.154 0.387 RESID 140 (V): ----- -0.006 ----- 0.831 -2.801 ----- RESID 141 (P): ----- -0.528 ----- 0.350 -0.980 ----- RESID 142 (R): ----- -0.062 ----- 0.178 1.033 -0.220 RESID 143 (D): ----- -0.102 ----- 0.747 -1.938 0.989 RESID 144 (Q): ----- 0.338 ----- -1.334 3.336 -0.829 RESID 145 (T): ----- 0.589 ----- -2.793 2.543 0.260 RESID 146 (P): ----- -0.240 ----- 0.314 ----- ----- RESID 147 (D): ----- 0.090 ----- -2.578 0.398 0.000 RESID 148 (E): ----- 0.154 ----- -0.263 -1.362 1.014 RESID 149 (N): ----- 0.245 ----- 0.319 0.497 0.718 RESID 150 (E): ----- -0.115 ----- -0.243 0.541 0.243 RESID 151 (Q): ----- 0.246 ----- 0.035 -1.399 0.678 RESID 152 (V): ----- -0.082 ----- -0.276 -0.982 -0.185 RESID 153 (I): ----- -0.114 ----- 1.174 -0.452 0.966 RESID 154 (V): ----- -0.116 ----- 0.437 0.569 -0.105 RESID 155 (K): ----- 0.075 ----- 0.283 0.754 0.079 RESID 156 (I): ----- -0.415 ----- 0.312 1.573 0.736 RESID 157 (I): ----- 0.216 ----- 1.398 0.274 1.401 RESID 158 (G): ----- ----- ----- 0.672 ----- 0.508 RESID 159 (H): ----- 0.588 ----- 0.896 0.301 -0.058 RESID 160 (F): ----- 0.226 ----- 1.353 1.795 ----- RESID 161 (Y): ----- -0.515 ----- 1.222 1.381 ----- RESID 162 (A): ----- -0.115 ----- 0.233 0.533 -0.857 RESID 163 (S): ----- -0.122 ----- -2.077 0.346 0.094 RESID 164 (Q): ----- -0.371 ----- -0.497 -22.035 ----- RESID 165 (M): ----- -0.188 ----- -0.169 -0.777 ----- RESID 166 (A): ----- -0.060 ----- ----- -0.153 -0.291 RESID 167 (Q): ----- -0.279 ----- 0.398 ----- -0.328 RESID 168 (R): ----- -0.547 ----- -5.238 -0.038 0.242 RESID 169 (K): ----- -0.012 ----- -0.033 0.041 0.598 RESID 170 (I): ----- -0.255 ----- 1.279 -1.024 -0.384 RESID 171 (R): ----- -0.198 ----- 1.644 -0.258 -0.107 RESID 172 (D): ----- -0.157 ----- 0.580 -1.050 0.227 RESID 173 (I): ----- -0.281 ----- 1.592 0.888 ----- RESID 174 (L): ----- -0.017 ----- 0.432 0.302 0.535 RESID 175 (A): ----- 0.254 ----- -1.032 0.448 -0.064 RESID 176 (Q): ----- 0.013 ----- -0.513 0.494 -0.032 RESID 177 (V): ----- 0.113 ----- -1.434 1.083 0.130 RESID 179 (Q): ----- ----- ----- ----- ----- -0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 152 Average Difference: 0.005 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 128 Average Difference: -0.018 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 2.362 ppm Count: 122 Average Difference: -0.125 +/- 2.369 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 69 Average Difference: -0.159 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.191 -0.039 RESID 23 (E): HA 4.576 4.576 4.349 0.227 RESID 23 (E): CA 55.105 55.105 55.953 -0.848 RESID 23 (E): CB 32.431 32.431 29.976 2.455 RESID 23 (E): H 7.926 7.926 8.473 -0.547 RESID 24 (T): HA 5.298 5.298 5.156 0.142 RESID 24 (T): CA 62.286 62.286 62.345 -0.059 RESID 24 (T): CB 70.759 70.759 68.936 1.823 RESID 25 (V): HA 4.435 4.435 4.787 -0.352 RESID 25 (V): CA 60.621 60.621 60.166 0.455 RESID 25 (V): CB 35.023 35.023 34.864 0.159 RESID 26 (H): HA 5.539 5.539 5.636 -0.097 RESID 26 (H): CA 52.142 52.142 53.952 -1.810 RESID 27 (V): HA 4.717 4.717 4.279 0.438 RESID 27 (V): CA 60.635 60.635 61.556 -0.921 RESID 27 (V): CB 35.238 35.238 33.716 1.522 RESID 27 (V): H 9.339 9.339 8.779 0.560 RESID 28 (F): HA 4.911 4.911 4.715 0.196 RESID 28 (F): CA 57.725 57.725 56.725 1.000 RESID 28 (F): CB 38.909 38.909 39.969 -1.060 RESID 29 (I): HA 4.886 4.886 4.746 0.140 RESID 29 (I): CA 57.114 57.114 56.869 0.245 RESID 29 (I): CB 38.915 38.915 40.050 -1.135 RESID 30 (P): HA 4.508 4.508 4.401 0.107 RESID 30 (P): CA 62.909 62.909 62.557 0.352 RESID 30 (P): CB 31.841 31.841 31.904 -0.063 RESID 31 (A): HA 3.593 3.593 3.875 -0.282 RESID 31 (A): CA 55.496 55.496 54.960 0.536 RESID 31 (A): CB 18.071 18.071 18.591 -0.520 RESID 32 (Q): HA 4.183 4.183 4.157 0.026 RESID 32 (Q): CA 57.341 57.341 57.615 -0.274 RESID 32 (Q): CB 27.867 27.867 28.208 -0.341 RESID 33 (A): HA 3.958 3.958 4.680 -0.722 RESID 33 (A): CA 51.416 51.416 52.722 -1.306 RESID 33 (A): CB 19.084 19.084 20.558 -1.474 RESID 34 (V): HA 2.886 2.886 3.520 -0.634 RESID 34 (V): CA 67.342 67.342 65.664 1.678 RESID 34 (V): CB 31.522 31.522 31.790 -0.268 RESID 35 (G): CA 46.899 46.899 47.254 -0.355 RESID 36 (A): HA 2.993 2.993 4.436 -1.443 RESID 36 (A): CA 53.238 53.238 53.739 -0.501 RESID 36 (A): CB 18.247 18.247 18.385 -0.138 RESID 37 (I): HA 3.451 3.451 3.755 -0.304 RESID 37 (I): CA 60.517 60.517 62.829 -2.312 RESID 37 (I): CB 35.310 35.310 36.920 -1.611 RESID 38 (I): HA 3.889 3.889 3.759 0.130 RESID 38 (I): CA 64.581 64.581 63.940 0.641 RESID 38 (I): CB 38.840 38.840 38.475 0.365 RESID 39 (G): CA 47.152 47.152 44.548 2.604 RESID 40 (K): HA 4.580 4.580 3.858 0.722 RESID 40 (K): CA 58.370 58.370 56.787 1.583 RESID 41 (K): CB 32.800 32.800 31.104 1.696 RESID 44 (H): HA 4.342 4.342 4.694 -0.352 RESID 44 (H): CB 27.233 27.233 30.187 -2.954 RESID 45 (I): HA 3.888 3.888 3.906 -0.018 RESID 45 (I): CA 64.638 64.638 63.223 1.415 RESID 45 (I): CB 37.250 37.250 37.417 -0.167 RESID 46 (K): HA 4.136 4.136 4.167 -0.031 RESID 46 (K): CA 59.603 59.603 58.414 1.189 RESID 46 (K): CB 32.470 32.470 31.987 0.483 RESID 47 (Q): HA 4.034 4.034 4.119 -0.085 RESID 48 (L): HA 4.042 4.042 4.307 -0.265 RESID 48 (L): CA 58.085 58.085 57.888 0.197 RESID 48 (L): CB 42.371 42.371 42.011 0.360 RESID 49 (S): HA 4.183 4.183 3.929 0.254 RESID 49 (S): CA 61.932 61.932 61.635 0.297 RESID 50 (R): HA 4.159 4.159 4.129 0.030 RESID 50 (R): CA 58.431 58.431 58.048 0.383 RESID 50 (R): CB 30.152 30.152 29.643 0.509 RESID 51 (F): HA 4.322 4.322 4.481 -0.159 RESID 51 (F): CA 59.819 59.819 59.509 0.310 RESID 51 (F): CB 39.525 39.525 37.906 1.619 RESID 52 (A): HA 3.763 3.763 4.277 -0.514 RESID 52 (A): CA 52.378 52.378 51.306 1.072 RESID 52 (A): CB 19.378 19.378 18.623 0.755 RESID 52 (A): H 8.465 8.465 7.024 1.441 RESID 53 (S): CB 61.826 61.826 61.592 0.234 RESID 54 (A): HA 4.932 4.932 4.528 0.404 RESID 54 (A): CA 49.133 49.133 50.644 -1.511 RESID 54 (A): CB 23.398 23.398 21.658 1.740 RESID 55 (S): HA 4.766 4.766 4.685 0.081 RESID 55 (S): CB 63.541 63.541 62.931 0.610 RESID 56 (I): HA 4.992 4.992 4.541 0.451 RESID 56 (I): CA 60.191 60.191 60.460 -0.269 RESID 56 (I): CB 40.511 40.511 40.016 0.495 RESID 57 (K): HA 4.754 4.754 4.664 0.090 RESID 57 (K): CA 54.655 54.655 54.800 -0.145 RESID 57 (K): CB 36.326 36.326 36.038 0.288 RESID 57 (K): H 8.732 8.732 9.040 -0.308 RESID 58 (I): HA 4.711 4.711 3.967 0.744 RESID 58 (I): CA 60.597 60.597 60.354 0.243 RESID 58 (I): CB 37.464 37.464 36.433 1.031 RESID 59 (A): HA 4.508 4.508 4.485 0.023 RESID 59 (A): CA 51.688 51.688 50.102 1.586 RESID 59 (A): CB 18.359 18.359 18.416 -0.057 RESID 62 (E): HA 4.039 4.039 4.270 -0.231 RESID 62 (E): CA 58.958 58.958 57.640 1.318 RESID 62 (E): CB 30.430 30.430 30.329 0.101 RESID 63 (T): HA 4.786 4.786 4.848 -0.062 RESID 63 (T): CA 58.498 58.498 58.300 0.198 RESID 63 (T): CB 69.943 69.943 70.359 -0.416 RESID 64 (P): HA 4.289 4.289 4.375 -0.086 RESID 64 (P): CA 64.733 64.733 63.845 0.888 RESID 64 (P): CB 31.673 31.673 31.506 0.167 RESID 65 (D): HA 4.640 4.640 4.596 0.044 RESID 65 (D): CA 52.859 52.859 52.629 0.230 RESID 65 (D): CB 40.460 40.460 40.538 -0.078 RESID 65 (D): H 7.985 7.985 7.784 0.201 RESID 66 (S): CB 63.942 63.942 63.674 0.268 RESID 66 (S): H 7.515 7.515 7.646 -0.131 RESID 67 (K): HA 4.343 4.343 4.178 0.165 RESID 67 (K): CA 57.242 57.242 57.810 -0.568 RESID 67 (K): CB 32.803 32.803 32.847 -0.044 RESID 68 (V): HA 5.193 5.193 4.280 0.912 RESID 68 (V): CA 58.972 58.972 60.054 -1.082 RESID 68 (V): CB 36.216 36.216 34.208 2.008 RESID 69 (R): HA 4.692 4.692 4.632 0.060 RESID 69 (R): CA 52.273 52.273 54.226 -1.953 RESID 69 (R): CB 32.761 32.761 33.134 -0.373 RESID 70 (M): HA 3.798 3.798 5.485 -1.687 RESID 70 (M): CA 55.444 55.444 55.036 0.408 RESID 70 (M): CB 36.034 36.034 34.152 1.882 RESID 71 (V): HA 4.312 4.312 4.446 -0.134 RESID 71 (V): CA 60.897 60.897 60.319 0.578 RESID 72 (V): HA 4.662 4.662 4.179 0.483 RESID 72 (V): CA 61.766 61.766 61.336 0.430 RESID 72 (V): CB 31.464 31.464 31.945 -0.481 RESID 73 (I): HA 4.933 4.933 5.297 -0.364 RESID 73 (I): CA 60.790 60.790 58.739 2.051 RESID 73 (I): CB 40.101 40.101 41.608 -1.507 RESID 73 (I): H 8.981 8.981 8.360 0.621 RESID 74 (T): HA 5.630 5.630 5.121 0.509 RESID 74 (T): CA 60.813 60.813 61.138 -0.325 RESID 74 (T): CB 70.966 70.966 70.104 0.862 RESID 74 (T): H 9.227 9.227 8.474 0.753 RESID 75 (G): CA 45.032 45.032 44.148 0.884 RESID 76 (P): HA 5.169 5.169 4.835 0.334 RESID 76 (P): CA 62.448 62.448 61.377 1.071 RESID 76 (P): CB 30.567 30.567 30.974 -0.407 RESID 77 (P): HA 3.960 3.960 4.321 -0.361 RESID 77 (P): CA 67.086 67.086 65.883 1.202 RESID 78 (E): HA 4.135 4.135 4.202 -0.067 RESID 78 (E): CA 59.899 59.899 59.710 0.189 RESID 78 (E): CB 29.030 29.030 29.000 0.030 RESID 78 (E): H 9.555 9.555 8.587 0.968 RESID 79 (A): HA 4.369 4.369 4.224 0.145 RESID 79 (A): CA 54.273 54.273 54.676 -0.403 RESID 79 (A): CB 20.129 20.129 18.124 2.005 RESID 79 (A): H 7.018 7.018 7.968 -0.950 RESID 80 (Q): HA 3.782 3.782 3.998 -0.216 RESID 80 (Q): CA 58.141 58.141 59.263 -1.122 RESID 81 (F): HA 4.104 4.104 4.419 -0.315 RESID 81 (F): CA 61.409 61.409 60.919 0.490 RESID 81 (F): CB 39.530 39.530 38.978 0.552 RESID 81 (F): H 8.005 8.005 8.656 -0.651 RESID 82 (K): HA 3.997 3.997 3.804 0.193 RESID 82 (K): CA 60.011 60.011 59.336 0.675 RESID 83 (A): HA 3.937 3.937 4.175 -0.238 RESID 83 (A): CA 55.239 55.239 54.830 0.409 RESID 83 (A): CB 19.027 19.027 18.368 0.659 RESID 85 (G): CA 47.426 47.426 46.379 1.047 RESID 86 (R): HA 4.155 4.155 4.187 -0.032 RESID 86 (R): CA 57.053 57.053 56.832 0.221 RESID 86 (R): CB 30.173 30.173 29.595 0.578 RESID 87 (I): HA 3.484 3.484 3.801 -0.317 RESID 87 (I): CA 65.702 65.702 63.474 2.228 RESID 87 (I): CB 37.382 37.382 37.563 -0.181 RESID 87 (I): H 7.681 7.681 7.649 0.032 RESID 88 (Y): HA 3.798 3.798 4.208 -0.410 RESID 88 (Y): CA 62.987 62.987 61.179 1.808 RESID 88 (Y): CB 38.104 38.104 37.498 0.606 RESID 88 (Y): H 8.021 8.021 8.493 -0.472 RESID 89 (G): H 8.005 8.005 7.780 0.225 RESID 90 (K): HA 4.177 4.177 4.143 0.034 RESID 90 (K): CA 57.418 57.418 58.447 -1.029 RESID 90 (K): CB 31.390 31.390 31.797 -0.407 RESID 91 (L): HA 4.138 4.138 4.278 -0.140 RESID 91 (L): CA 57.805 57.805 58.124 -0.319 RESID 91 (L): CB 40.733 40.733 40.936 -0.203 RESID 91 (L): H 7.545 7.545 7.599 -0.054 RESID 92 (K): HA 4.316 4.316 4.376 -0.060 RESID 92 (K): CA 58.765 58.765 58.382 0.383 RESID 92 (K): CB 32.134 32.134 31.924 0.210 RESID 93 (E): HA 4.085 4.085 4.165 -0.080 RESID 93 (E): CB 29.938 29.938 29.622 0.317 RESID 94 (E): HA 4.259 4.259 4.357 -0.098 RESID 94 (E): CA 55.394 55.394 55.580 -0.186 RESID 94 (E): CB 29.535 29.535 29.592 -0.057 RESID 95 (N): HA 4.508 4.508 4.469 0.039 RESID 95 (N): CA 55.499 55.499 54.354 1.145 RESID 95 (N): CB 37.054 37.054 36.958 0.096 RESID 96 (F): HA 4.157 4.157 4.318 -0.161 RESID 96 (F): CA 61.630 61.630 59.716 1.914 RESID 96 (F): CB 38.473 38.473 39.020 -0.547 RESID 97 (F): HA 4.551 4.551 4.675 -0.124 RESID 97 (F): CA 57.092 57.092 59.059 -1.967 RESID 97 (F): CB 41.072 41.072 40.928 0.144 RESID 98 (G): CA 44.746 44.746 44.571 0.175 RESID 98 (G): H 8.539 8.539 7.633 0.906 RESID 99 (P): HA 4.378 4.378 4.370 0.008 RESID 99 (P): CA 64.940 64.940 64.883 0.057 RESID 99 (P): CB 31.991 31.991 32.148 -0.157 RESID 100 (K): HA 4.359 4.359 4.438 -0.079 RESID 100 (K): CA 55.906 55.906 55.673 0.233 RESID 100 (K): CB 31.991 31.991 32.308 -0.317 RESID 100 (K): H 8.622 8.622 8.119 0.503 RESID 101 (E): HA 4.388 4.388 4.352 0.036 RESID 101 (E): CA 55.906 55.906 56.046 -0.140 RESID 101 (E): CB 32.523 32.523 30.338 2.184 RESID 101 (E): H 7.569 7.569 7.893 -0.324 RESID 102 (E): HA 4.296 4.296 4.268 0.028 RESID 102 (E): CA 55.375 55.375 56.938 -1.563 RESID 102 (E): CB 30.397 30.397 30.701 -0.305 RESID 102 (E): H 8.440 8.440 8.650 -0.210 RESID 103 (V): HA 2.768 2.768 3.841 -1.073 RESID 103 (V): CA 63.346 63.346 62.235 1.111 RESID 103 (V): CB 31.991 31.991 32.749 -0.758 RESID 103 (V): H 8.552 8.552 8.614 -0.062 RESID 104 (K): HA 4.614 4.614 4.777 -0.163 RESID 104 (K): CA 55.375 55.375 54.575 0.800 RESID 104 (K): CB 35.180 35.180 31.918 3.262 RESID 104 (K): H 6.924 6.924 7.836 -0.912 RESID 105 (L): HA 4.911 4.911 4.762 0.149 RESID 105 (L): CA 52.717 52.717 53.087 -0.370 RESID 105 (L): CB 45.277 45.277 45.259 0.018 RESID 106 (E): HA 4.908 4.908 4.950 -0.042 RESID 106 (E): CA 57.055 57.055 57.237 -0.182 RESID 106 (E): CB 32.070 32.070 30.141 1.929 RESID 106 (E): H 8.982 8.982 8.904 0.078 RESID 107 (T): HA 5.524 5.524 4.866 0.658 RESID 107 (T): CA 61.220 61.220 61.720 -0.500 RESID 107 (T): CB 71.849 71.849 70.635 1.214 RESID 107 (T): H 9.357 9.357 9.086 0.271 RESID 108 (H): HA 6.061 6.061 5.527 0.534 RESID 108 (H): CA 53.249 53.249 54.606 -1.357 RESID 108 (H): CB 35.180 35.180 32.226 2.954 RESID 109 (I): HA 4.640 4.640 4.734 -0.094 RESID 109 (I): CA 59.095 59.095 58.861 0.234 RESID 109 (I): CB 41.026 41.026 41.768 -0.742 RESID 109 (I): H 8.818 8.818 8.137 0.681 RESID 110 (R): HA 5.234 5.234 5.012 0.222 RESID 110 (R): CA 54.843 54.843 54.525 0.318 RESID 110 (R): CB 31.991 31.991 30.060 1.931 RESID 110 (R): H 8.568 8.568 8.519 0.049 RESID 111 (V): HA 4.874 4.874 4.785 0.089 RESID 111 (V): CA 56.969 56.969 57.817 -0.848 RESID 111 (V): CB 33.585 33.585 34.502 -0.917 RESID 111 (V): H 8.935 8.935 9.057 -0.122 RESID 112 (P): HA 4.499 4.499 4.505 -0.006 RESID 112 (P): CA 63.346 63.346 63.153 0.193 RESID 112 (P): CB 31.991 31.991 31.712 0.279 RESID 113 (A): HA 3.910 3.910 3.960 -0.050 RESID 113 (A): CA 55.906 55.906 55.770 0.136 RESID 113 (A): CB 18.174 18.174 18.702 -0.528 RESID 113 (A): H 9.220 9.220 8.700 0.520 RESID 114 (S): HA 4.210 4.210 4.200 0.010 RESID 114 (S): CA 60.157 60.157 60.637 -0.480 RESID 115 (A): HA 4.485 4.485 4.067 0.418 RESID 115 (A): CA 52.186 52.186 54.352 -2.166 RESID 115 (A): CB 20.299 20.299 18.111 2.188 RESID 115 (A): H 7.752 7.752 7.303 0.449 RESID 116 (A): HA 3.587 3.587 4.087 -0.500 RESID 116 (A): CA 55.375 55.375 54.842 0.533 RESID 116 (A): CB 18.174 18.174 18.287 -0.113 RESID 116 (A): H 7.429 7.429 7.945 -0.516 RESID 117 (G): CA 46.340 46.340 46.451 -0.111 RESID 118 (R): HA 4.177 4.177 4.137 0.040 RESID 118 (R): CB 30.397 30.397 30.356 0.041 RESID 119 (V): HA 3.652 3.652 3.723 -0.071 RESID 119 (V): CA 64.940 64.940 65.055 -0.115 RESID 119 (V): CB 31.991 31.991 32.165 -0.174 RESID 120 (I): HA 3.827 3.827 3.822 0.005 RESID 120 (I): CB 39.431 39.431 38.406 1.025 RESID 121 (G): CA 43.062 43.062 45.340 -2.279 RESID 121 (G): H 7.924 7.924 7.892 0.032 RESID 125 (K): HA 4.147 4.147 4.615 -0.468 RESID 127 (V): HA 3.919 3.919 3.682 0.237 RESID 128 (N): HA 4.488 4.488 4.338 0.150 RESID 128 (N): CA 55.375 55.375 55.985 -0.610 RESID 128 (N): CB 38.368 38.368 38.004 0.364 RESID 128 (N): H 8.050 8.050 8.389 -0.339 RESID 129 (E): H 8.138 8.138 7.834 0.304 RESID 130 (L): HA 4.060 4.060 3.928 0.132 RESID 130 (L): CB 42.088 42.088 41.854 0.234 RESID 131 (Q): HA 4.294 4.294 4.005 0.289 RESID 131 (Q): CA 59.095 59.095 58.766 0.329 RESID 131 (Q): CB 29.281 29.281 28.494 0.787 RESID 133 (L): HA 4.271 4.271 4.152 0.119 RESID 133 (L): CB 43.151 43.151 42.535 0.616 RESID 134 (T): HA 4.324 4.324 4.199 0.125 RESID 134 (T): CA 61.752 61.752 63.340 -1.588 RESID 134 (T): CB 70.047 70.047 70.642 -0.595 RESID 135 (A): HA 4.107 4.107 4.022 0.085 RESID 135 (A): CA 53.780 53.780 52.783 0.997 RESID 135 (A): CB 18.174 18.174 16.898 1.276 RESID 135 (A): H 8.013 8.013 7.761 0.252 RESID 136 (A): HA 4.539 4.539 4.584 -0.045 RESID 136 (A): CA 51.123 51.123 50.367 0.756 RESID 136 (A): CB 19.768 19.768 21.610 -1.842 RESID 136 (A): H 8.011 8.011 7.385 0.626 RESID 137 (E): HA 4.431 4.431 4.511 -0.080 RESID 137 (E): CB 36.243 36.243 30.299 5.944 RESID 137 (E): H 8.439 8.439 8.353 0.086 RESID 138 (V): HA 4.882 4.882 4.130 0.752 RESID 138 (V): CA 61.220 61.220 62.044 -0.824 RESID 138 (V): CB 33.585 33.585 31.890 1.695 RESID 138 (V): H 8.280 8.280 8.471 -0.191 RESID 139 (V): HA 4.221 4.221 4.292 -0.071 RESID 139 (V): CA 60.689 60.689 60.841 -0.152 RESID 139 (V): CB 36.243 36.243 32.640 3.603 RESID 139 (V): H 9.055 9.055 8.844 0.211 RESID 140 (V): HA 4.622 4.622 4.393 0.229 RESID 140 (V): CA 58.563 58.563 58.963 -0.400 RESID 140 (V): CB 31.991 31.991 32.661 -0.670 RESID 141 (P): HA 4.229 4.229 4.593 -0.364 RESID 141 (P): CA 63.346 63.346 62.157 1.189 RESID 141 (P): CB 31.460 31.460 33.048 -1.588 RESID 142 (R): HA 4.234 4.234 4.263 -0.029 RESID 142 (R): CA 56.437 56.437 57.189 -0.752 RESID 142 (R): CB 30.928 30.928 30.224 0.705 RESID 142 (R): H 8.499 8.499 8.645 -0.145 RESID 143 (D): HA 4.410 4.410 4.389 0.021 RESID 143 (D): CA 54.312 54.312 56.065 -1.753 RESID 143 (D): CB 39.431 39.431 40.049 -0.618 RESID 143 (D): H 8.691 8.691 8.233 0.458 RESID 144 (Q): HA 4.365 4.365 4.417 -0.052 RESID 144 (Q): CA 55.056 55.056 55.470 -0.414 RESID 144 (Q): CB 31.069 31.069 28.314 2.755 RESID 144 (Q): H 7.898 7.898 7.932 -0.034 RESID 145 (T): HA 4.619 4.619 4.714 -0.095 RESID 145 (T): CA 59.626 59.626 59.657 -0.031 RESID 145 (T): CB 70.255 70.255 68.481 1.774 RESID 145 (T): H 8.695 8.695 7.895 0.800 RESID 146 (P): HA 4.340 4.340 4.705 -0.365 RESID 146 (P): CA 62.815 62.815 62.639 0.176 RESID 147 (D): HA 4.549 4.549 4.367 0.182 RESID 147 (D): CA 52.717 52.717 55.698 -2.981 RESID 147 (D): CB 41.026 41.026 41.123 -0.097 RESID 147 (D): H 8.506 8.506 8.843 -0.337 RESID 148 (E): HA 4.170 4.170 4.091 0.079 RESID 148 (E): CA 58.563 58.563 58.909 -0.346 RESID 148 (E): CB 28.271 28.271 29.502 -1.231 RESID 148 (E): H 9.159 9.159 8.740 0.419 RESID 149 (N): HA 4.936 4.936 4.856 0.080 RESID 149 (N): CA 52.717 52.717 52.858 -0.141 RESID 149 (N): CB 39.431 39.431 39.680 -0.249 RESID 149 (N): H 8.364 8.364 7.670 0.694 RESID 150 (E): HA 3.771 3.771 3.898 -0.127 RESID 150 (E): CA 57.500 57.500 57.734 -0.234 RESID 150 (E): CB 27.850 27.850 27.500 0.350 RESID 150 (E): H 8.542 8.542 7.585 0.957 RESID 151 (Q): HA 5.021 5.021 5.047 -0.026 RESID 151 (Q): CA 54.843 54.843 55.222 -0.379 RESID 151 (Q): CB 31.069 31.069 32.612 -1.544 RESID 151 (Q): H 8.441 8.441 7.524 0.917 RESID 152 (V): HA 4.582 4.582 4.819 -0.237 RESID 152 (V): CA 58.563 58.563 58.907 -0.344 RESID 152 (V): CB 34.117 34.117 35.819 -1.702 RESID 152 (V): H 8.999 8.999 9.216 -0.217 RESID 153 (I): HA 4.628 4.628 5.000 -0.372 RESID 153 (I): CA 61.220 61.220 59.699 1.521 RESID 153 (I): CB 40.494 40.494 40.675 -0.181 RESID 153 (I): H 8.972 8.972 8.233 0.739 RESID 154 (V): HA 4.234 4.234 4.675 -0.441 RESID 154 (V): CA 61.752 61.752 59.641 2.111 RESID 154 (V): CB 33.585 33.585 35.349 -1.764 RESID 154 (V): H 8.557 8.557 8.454 0.103 RESID 155 (K): HA 5.154 5.154 4.717 0.437 RESID 155 (K): CA 54.843 54.843 54.474 0.369 RESID 155 (K): CB 34.648 34.648 33.016 1.632 RESID 155 (K): H 8.951 8.951 8.693 0.258 RESID 156 (I): HA 5.035 5.035 5.276 -0.241 RESID 156 (I): CA 60.157 60.157 60.057 0.100 RESID 156 (I): CB 41.557 41.557 39.695 1.862 RESID 156 (I): H 9.538 9.538 8.929 0.609 RESID 157 (I): HA 5.101 5.101 4.501 0.600 RESID 157 (I): CA 60.689 60.689 59.704 0.985 RESID 157 (I): CB 40.494 40.494 40.749 -0.255 RESID 157 (I): H 9.468 9.468 8.103 1.365 RESID 158 (G): CA 45.809 45.809 44.928 0.881 RESID 158 (G): H 8.236 8.236 8.240 -0.004 RESID 159 (H): HA 5.545 5.545 5.229 0.316 RESID 159 (H): CA 55.375 55.375 54.672 0.703 RESID 159 (H): CB 31.460 31.460 31.334 0.126 RESID 159 (H): H 7.986 7.986 8.112 -0.126 RESID 160 (F): HA 3.186 3.186 3.819 -0.633 RESID 160 (F): CA 62.283 62.283 60.221 2.062 RESID 160 (F): CB 38.368 38.368 37.144 1.224 RESID 161 (Y): HA 3.440 3.440 4.116 -0.676 RESID 161 (Y): CA 62.283 62.283 61.990 0.292 RESID 161 (Y): CB 37.837 37.837 37.302 0.535 RESID 162 (A): HA 4.052 4.052 4.276 -0.224 RESID 162 (A): CA 54.843 54.843 54.349 0.493 RESID 162 (A): CB 18.705 18.705 18.075 0.630 RESID 162 (A): H 7.458 7.458 8.176 -0.718 RESID 163 (S): HA 3.832 3.832 3.990 -0.158 RESID 163 (S): CA 60.050 60.050 62.147 -2.097 RESID 163 (S): CB 63.346 63.346 62.903 0.443 RESID 163 (S): H 8.403 8.403 8.100 0.303 RESID 164 (Q): HA 3.610 3.610 4.133 -0.523 RESID 164 (Q): CA 58.563 58.563 58.691 -0.128 RESID 164 (Q): CB 6.594 6.594 28.502 -21.908 RESID 165 (M): HA 4.048 4.048 4.079 -0.031 RESID 165 (M): CA 58.563 58.563 58.864 -0.301 RESID 165 (M): CB 31.991 31.991 32.511 -0.520 RESID 166 (A): HA 3.918 3.918 3.949 -0.031 RESID 166 (A): CB 18.076 18.076 18.210 -0.134 RESID 166 (A): H 8.208 8.208 8.558 -0.350 RESID 167 (Q): HA 3.628 3.628 3.921 -0.293 RESID 167 (Q): CA 60.157 60.157 59.665 0.492 RESID 167 (Q): H 8.393 8.393 8.542 -0.149 RESID 168 (R): HA 3.890 3.890 4.068 -0.178 RESID 168 (R): CA 53.036 53.036 58.925 -5.889 RESID 168 (R): CB 29.865 29.865 29.872 -0.007 RESID 168 (R): H 8.220 8.220 8.108 0.112 RESID 169 (K): HA 4.133 4.133 4.170 -0.037 RESID 169 (K): CA 58.563 58.563 58.509 0.054 RESID 169 (K): CB 31.991 31.991 32.160 -0.169 RESID 169 (K): H 8.042 8.042 7.456 0.586 RESID 170 (I): HA 3.530 3.530 3.758 -0.228 RESID 170 (I): CA 65.472 65.472 64.278 1.194 RESID 170 (I): CB 36.774 36.774 37.893 -1.119 RESID 170 (I): H 8.190 8.190 8.560 -0.370 RESID 171 (R): HA 3.867 3.867 4.034 -0.167 RESID 171 (R): CA 60.051 60.051 58.486 1.565 RESID 171 (R): CB 29.334 29.334 29.160 0.174 RESID 171 (R): H 7.984 7.984 8.114 -0.130 RESID 172 (D): HA 4.429 4.429 4.506 -0.077 RESID 172 (D): CA 57.500 57.500 57.171 0.329 RESID 172 (D): CB 40.494 40.494 41.324 -0.830 RESID 172 (D): H 7.993 7.993 7.569 0.424 RESID 173 (I): HA 3.650 3.650 3.850 -0.200 RESID 173 (I): CA 65.472 65.472 64.061 1.411 RESID 173 (I): CB 38.368 38.368 37.594 0.774 RESID 174 (L): HA 3.895 3.895 3.944 -0.049 RESID 174 (L): CA 57.500 57.500 57.787 -0.287 RESID 174 (L): CB 41.026 41.026 40.662 0.364 RESID 174 (L): H 8.270 8.270 7.792 0.478 RESID 175 (A): HA 4.144 4.144 3.955 0.189 RESID 175 (A): CA 54.056 54.056 54.950 -0.894 RESID 175 (A): CB 18.705 18.705 18.063 0.642 RESID 175 (A): H 7.960 7.960 7.669 0.291 RESID 176 (Q): HA 4.093 4.093 4.022 0.071 RESID 176 (Q): CA 58.054 58.054 58.635 -0.581 RESID 176 (Q): CB 29.070 29.070 28.749 0.321 RESID 176 (Q): H 7.696 7.696 7.592 0.104 RESID 177 (V): HA 3.825 3.825 3.700 0.125 RESID 177 (V): CA 64.051 64.051 66.102 -2.051 RESID 177 (V): CB 32.068 32.068 31.618 0.450 RESID 177 (V): H 7.850 7.850 8.149 -0.299 RESID 179 (Q): H 7.862 7.862 8.000 -0.138 N HA C CA CB H RESID 23 (E): ----- 0.227 ----- -0.848 2.455 -0.547 RESID 24 (T): ----- 0.142 ----- -0.059 1.823 ----- RESID 25 (V): ----- -0.352 ----- 0.455 0.159 ----- RESID 26 (H): ----- -0.097 ----- -1.810 ----- ----- RESID 27 (V): ----- 0.438 ----- -0.921 1.522 0.560 RESID 28 (F): ----- 0.196 ----- 1.000 -1.060 ----- RESID 29 (I): ----- 0.140 ----- 0.245 -1.135 ----- RESID 30 (P): ----- 0.107 ----- 0.352 -0.063 ----- RESID 31 (A): ----- -0.282 ----- 0.536 -0.520 ----- RESID 32 (Q): ----- 0.026 ----- -0.274 -0.341 ----- RESID 33 (A): ----- -0.722 ----- -1.306 -1.474 ----- RESID 34 (V): ----- -0.634 ----- 1.678 -0.268 ----- RESID 35 (G): ----- ----- ----- -0.355 ----- ----- RESID 36 (A): ----- -1.443 ----- -0.501 -0.138 ----- RESID 37 (I): ----- -0.304 ----- -2.312 -1.611 ----- RESID 38 (I): ----- 0.130 ----- 0.641 0.365 ----- RESID 39 (G): ----- ----- ----- 2.604 ----- ----- RESID 40 (K): ----- 0.722 ----- 1.583 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.696 ----- RESID 44 (H): ----- -0.352 ----- ----- -2.954 ----- RESID 45 (I): ----- -0.018 ----- 1.415 -0.167 ----- RESID 46 (K): ----- -0.031 ----- 1.189 0.483 ----- RESID 47 (Q): ----- -0.085 ----- ----- ----- ----- RESID 48 (L): ----- -0.265 ----- 0.197 0.360 ----- RESID 49 (S): ----- 0.254 ----- 0.297 ----- ----- RESID 50 (R): ----- 0.030 ----- 0.383 0.509 ----- RESID 51 (F): ----- -0.159 ----- 0.310 1.619 ----- RESID 52 (A): ----- -0.514 ----- 1.072 0.755 1.441 RESID 53 (S): ----- ----- ----- ----- 0.234 ----- RESID 54 (A): ----- 0.404 ----- -1.511 1.740 ----- RESID 55 (S): ----- 0.081 ----- ----- 0.610 ----- RESID 56 (I): ----- 0.451 ----- -0.269 0.495 ----- RESID 57 (K): ----- 0.090 ----- -0.145 0.288 -0.308 RESID 58 (I): ----- 0.744 ----- 0.243 1.031 ----- RESID 59 (A): ----- 0.023 ----- 1.586 -0.057 ----- RESID 62 (E): ----- -0.231 ----- 1.318 0.101 ----- RESID 63 (T): ----- -0.062 ----- 0.198 -0.416 ----- RESID 64 (P): ----- -0.086 ----- 0.888 0.167 ----- RESID 65 (D): ----- 0.044 ----- 0.230 -0.078 0.201 RESID 66 (S): ----- ----- ----- ----- 0.268 -0.131 RESID 67 (K): ----- 0.165 ----- -0.568 -0.044 ----- RESID 68 (V): ----- 0.912 ----- -1.082 2.008 ----- RESID 69 (R): ----- 0.060 ----- -1.953 -0.373 ----- RESID 70 (M): ----- -1.687 ----- 0.408 1.882 ----- RESID 71 (V): ----- -0.134 ----- 0.578 ----- ----- RESID 72 (V): ----- 0.483 ----- 0.430 -0.481 ----- RESID 73 (I): ----- -0.364 ----- 2.051 -1.507 0.621 RESID 74 (T): ----- 0.509 ----- -0.325 0.862 0.753 RESID 75 (G): ----- ----- ----- 0.884 ----- ----- RESID 76 (P): ----- 0.334 ----- 1.071 -0.407 ----- RESID 77 (P): ----- -0.361 ----- 1.202 ----- ----- RESID 78 (E): ----- -0.067 ----- 0.189 0.030 0.968 RESID 79 (A): ----- 0.145 ----- -0.403 2.005 -0.950 RESID 80 (Q): ----- -0.216 ----- -1.122 ----- ----- RESID 81 (F): ----- -0.315 ----- 0.490 0.552 -0.651 RESID 82 (K): ----- 0.193 ----- 0.675 ----- ----- RESID 83 (A): ----- -0.238 ----- 0.409 0.659 ----- RESID 85 (G): ----- ----- ----- 1.047 ----- ----- RESID 86 (R): ----- -0.032 ----- 0.221 0.578 ----- RESID 87 (I): ----- -0.317 ----- 2.228 -0.181 0.032 RESID 88 (Y): ----- -0.410 ----- 1.808 0.606 -0.472 RESID 89 (G): ----- ----- ----- ----- ----- 0.225 RESID 90 (K): ----- 0.034 ----- -1.029 -0.407 ----- RESID 91 (L): ----- -0.140 ----- -0.319 -0.203 -0.054 RESID 92 (K): ----- -0.060 ----- 0.383 0.210 ----- RESID 93 (E): ----- -0.080 ----- ----- 0.317 ----- RESID 94 (E): ----- -0.098 ----- -0.186 -0.057 ----- RESID 95 (N): ----- 0.039 ----- 1.145 0.096 ----- RESID 96 (F): ----- -0.161 ----- 1.914 -0.547 ----- RESID 97 (F): ----- -0.124 ----- -1.967 0.144 ----- RESID 98 (G): ----- ----- ----- 0.175 ----- 0.906 RESID 99 (P): ----- 0.008 ----- 0.057 -0.157 ----- RESID 100 (K): ----- -0.079 ----- 0.233 -0.317 0.503 RESID 101 (E): ----- 0.036 ----- -0.140 2.184 -0.324 RESID 102 (E): ----- 0.028 ----- -1.563 -0.305 -0.210 RESID 103 (V): ----- -1.073 ----- 1.111 -0.758 -0.062 RESID 104 (K): ----- -0.163 ----- 0.800 3.262 -0.912 RESID 105 (L): ----- 0.149 ----- -0.370 0.018 ----- RESID 106 (E): ----- -0.042 ----- -0.182 1.929 0.078 RESID 107 (T): ----- 0.658 ----- -0.500 1.214 0.271 RESID 108 (H): ----- 0.534 ----- -1.357 2.954 ----- RESID 109 (I): ----- -0.094 ----- 0.234 -0.742 0.681 RESID 110 (R): ----- 0.222 ----- 0.318 1.931 0.049 RESID 111 (V): ----- 0.089 ----- -0.848 -0.917 -0.122 RESID 112 (P): ----- -0.006 ----- 0.193 0.279 ----- RESID 113 (A): ----- -0.050 ----- 0.136 -0.528 0.520 RESID 114 (S): ----- 0.010 ----- -0.480 ----- ----- RESID 115 (A): ----- 0.418 ----- -2.166 2.188 0.449 RESID 116 (A): ----- -0.500 ----- 0.533 -0.113 -0.516 RESID 117 (G): ----- ----- ----- -0.111 ----- ----- RESID 118 (R): ----- 0.040 ----- ----- 0.041 ----- RESID 119 (V): ----- -0.071 ----- -0.115 -0.174 ----- RESID 120 (I): ----- 0.005 ----- ----- 1.025 ----- RESID 121 (G): ----- ----- ----- -2.279 ----- 0.032 RESID 125 (K): ----- -0.468 ----- ----- ----- ----- RESID 127 (V): ----- 0.237 ----- ----- ----- ----- RESID 128 (N): ----- 0.150 ----- -0.610 0.364 -0.339 RESID 129 (E): ----- ----- ----- ----- ----- 0.304 RESID 130 (L): ----- 0.132 ----- ----- 0.234 ----- RESID 131 (Q): ----- 0.289 ----- 0.329 0.787 ----- RESID 133 (L): ----- 0.119 ----- ----- 0.616 ----- RESID 134 (T): ----- 0.125 ----- -1.588 -0.595 ----- RESID 135 (A): ----- 0.085 ----- 0.997 1.276 0.252 RESID 136 (A): ----- -0.045 ----- 0.756 -1.842 0.626 RESID 137 (E): ----- -0.080 ----- ----- 5.944 0.086 RESID 138 (V): ----- 0.752 ----- -0.824 1.695 -0.191 RESID 139 (V): ----- -0.071 ----- -0.152 3.603 0.211 RESID 140 (V): ----- 0.229 ----- -0.400 -0.670 ----- RESID 141 (P): ----- -0.364 ----- 1.189 -1.588 ----- RESID 142 (R): ----- -0.029 ----- -0.752 0.705 -0.145 RESID 143 (D): ----- 0.021 ----- -1.753 -0.618 0.458 RESID 144 (Q): ----- -0.052 ----- -0.414 2.755 -0.034 RESID 145 (T): ----- -0.095 ----- -0.031 1.774 0.800 RESID 146 (P): ----- -0.365 ----- 0.176 ----- ----- RESID 147 (D): ----- 0.182 ----- -2.981 -0.097 -0.337 RESID 148 (E): ----- 0.079 ----- -0.346 -1.231 0.419 RESID 149 (N): ----- 0.080 ----- -0.141 -0.249 0.694 RESID 150 (E): ----- -0.127 ----- -0.234 0.350 0.957 RESID 151 (Q): ----- -0.026 ----- -0.379 -1.544 0.917 RESID 152 (V): ----- -0.237 ----- -0.344 -1.702 -0.217 RESID 153 (I): ----- -0.372 ----- 1.521 -0.181 0.739 RESID 154 (V): ----- -0.441 ----- 2.111 -1.764 0.103 RESID 155 (K): ----- 0.437 ----- 0.369 1.632 0.258 RESID 156 (I): ----- -0.241 ----- 0.100 1.862 0.609 RESID 157 (I): ----- 0.600 ----- 0.985 -0.255 1.365 RESID 158 (G): ----- ----- ----- 0.881 ----- -0.004 RESID 159 (H): ----- 0.316 ----- 0.703 0.126 -0.126 RESID 160 (F): ----- -0.633 ----- 2.062 1.224 ----- RESID 161 (Y): ----- -0.676 ----- 0.292 0.535 ----- RESID 162 (A): ----- -0.224 ----- 0.493 0.630 -0.718 RESID 163 (S): ----- -0.158 ----- -2.097 0.443 0.303 RESID 164 (Q): ----- -0.523 ----- -0.128 -21.908 ----- RESID 165 (M): ----- -0.031 ----- -0.301 -0.520 ----- RESID 166 (A): ----- -0.031 ----- ----- -0.134 -0.350 RESID 167 (Q): ----- -0.293 ----- 0.492 ----- -0.149 RESID 168 (R): ----- -0.178 ----- -5.889 -0.007 0.112 RESID 169 (K): ----- -0.037 ----- 0.054 -0.169 0.586 RESID 170 (I): ----- -0.228 ----- 1.194 -1.119 -0.370 RESID 171 (R): ----- -0.167 ----- 1.565 0.174 -0.130 RESID 172 (D): ----- -0.077 ----- 0.329 -0.830 0.424 RESID 173 (I): ----- -0.200 ----- 1.411 0.774 ----- RESID 174 (L): ----- -0.049 ----- -0.287 0.364 0.478 RESID 175 (A): ----- 0.189 ----- -0.894 0.642 0.291 RESID 176 (Q): ----- 0.071 ----- -0.581 0.321 0.104 RESID 177 (V): ----- 0.125 ----- -2.051 0.450 -0.299 RESID 179 (Q): ----- ----- ----- ----- ----- -0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 152 Average Difference: 0.015 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 128 Average Difference: -0.038 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 2.350 ppm Count: 122 Average Difference: -0.143 +/- 2.355 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 69 Average Difference: -0.153 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.736 0.416 RESID 23 (E): HA 4.576 4.576 4.386 0.190 RESID 23 (E): CA 55.105 55.105 56.176 -1.071 RESID 23 (E): CB 32.431 32.431 30.910 1.521 RESID 23 (E): H 7.926 7.926 8.665 -0.739 RESID 24 (T): HA 5.298 5.298 5.489 -0.191 RESID 24 (T): CA 62.286 62.286 61.177 1.109 RESID 24 (T): CB 70.759 70.759 70.433 0.326 RESID 25 (V): HA 4.435 4.435 4.739 -0.304 RESID 25 (V): CA 60.621 60.621 59.746 0.875 RESID 25 (V): CB 35.023 35.023 34.833 0.190 RESID 26 (H): HA 5.539 5.539 5.446 0.093 RESID 26 (H): CA 52.142 52.142 53.989 -1.847 RESID 27 (V): HA 4.717 4.717 4.213 0.504 RESID 27 (V): CA 60.635 60.635 62.101 -1.466 RESID 27 (V): CB 35.238 35.238 33.065 2.173 RESID 27 (V): H 9.339 9.339 9.029 0.310 RESID 28 (F): HA 4.911 4.911 4.548 0.363 RESID 28 (F): CA 57.725 57.725 57.071 0.654 RESID 28 (F): CB 38.909 38.909 40.279 -1.371 RESID 29 (I): HA 4.886 4.886 4.712 0.174 RESID 29 (I): CA 57.114 57.114 56.737 0.377 RESID 29 (I): CB 38.915 38.915 40.543 -1.628 RESID 30 (P): HA 4.508 4.508 4.239 0.269 RESID 30 (P): CA 62.909 62.909 62.781 0.128 RESID 30 (P): CB 31.841 31.841 31.857 -0.016 RESID 31 (A): HA 3.593 3.593 3.879 -0.286 RESID 31 (A): CA 55.496 55.496 54.818 0.678 RESID 31 (A): CB 18.071 18.071 18.658 -0.587 RESID 32 (Q): HA 4.183 4.183 4.116 0.067 RESID 32 (Q): CA 57.341 57.341 57.857 -0.516 RESID 32 (Q): CB 27.867 27.867 28.414 -0.547 RESID 33 (A): HA 3.958 3.958 4.587 -0.629 RESID 33 (A): CA 51.416 51.416 52.696 -1.280 RESID 33 (A): CB 19.084 19.084 20.276 -1.192 RESID 34 (V): HA 2.886 2.886 3.549 -0.663 RESID 34 (V): CA 67.342 67.342 65.440 1.902 RESID 34 (V): CB 31.522 31.522 31.763 -0.241 RESID 35 (G): CA 46.899 46.899 47.214 -0.315 RESID 36 (A): HA 2.993 2.993 4.359 -1.366 RESID 36 (A): CA 53.238 53.238 53.885 -0.647 RESID 36 (A): CB 18.247 18.247 18.346 -0.100 RESID 37 (I): HA 3.451 3.451 3.759 -0.308 RESID 37 (I): CA 60.517 60.517 62.746 -2.229 RESID 37 (I): CB 35.310 35.310 36.641 -1.331 RESID 38 (I): HA 3.889 3.889 3.694 0.195 RESID 38 (I): CA 64.581 64.581 65.004 -0.423 RESID 38 (I): CB 38.840 38.840 38.508 0.333 RESID 39 (G): CA 47.152 47.152 44.423 2.728 RESID 40 (K): HA 4.580 4.580 3.738 0.842 RESID 40 (K): CA 58.370 58.370 58.774 -0.404 RESID 41 (K): CB 32.800 32.800 33.688 -0.888 RESID 44 (H): HA 4.342 4.342 4.571 -0.229 RESID 44 (H): CB 27.233 27.233 30.075 -2.842 RESID 45 (I): HA 3.888 3.888 3.907 -0.019 RESID 45 (I): CA 64.638 64.638 63.449 1.189 RESID 45 (I): CB 37.250 37.250 37.486 -0.236 RESID 46 (K): HA 4.136 4.136 4.176 -0.040 RESID 46 (K): CA 59.603 59.603 58.649 0.954 RESID 46 (K): CB 32.470 32.470 31.969 0.501 RESID 47 (Q): HA 4.034 4.034 4.080 -0.046 RESID 48 (L): HA 4.042 4.042 4.210 -0.168 RESID 48 (L): CA 58.085 58.085 57.849 0.236 RESID 48 (L): CB 42.371 42.371 41.851 0.520 RESID 49 (S): HA 4.183 4.183 4.205 -0.022 RESID 49 (S): CA 61.932 61.932 61.506 0.426 RESID 50 (R): HA 4.159 4.159 4.096 0.063 RESID 50 (R): CA 58.431 58.431 59.115 -0.684 RESID 50 (R): CB 30.152 30.152 30.279 -0.127 RESID 51 (F): HA 4.322 4.322 4.171 0.151 RESID 51 (F): CA 59.819 59.819 60.708 -0.889 RESID 51 (F): CB 39.525 39.525 39.005 0.520 RESID 52 (A): HA 3.763 3.763 3.892 -0.129 RESID 52 (A): CA 52.378 52.378 51.533 0.845 RESID 52 (A): CB 19.378 19.378 19.455 -0.077 RESID 52 (A): H 8.465 8.465 8.204 0.261 RESID 53 (S): CB 61.826 61.826 60.591 1.235 RESID 54 (A): HA 4.932 4.932 4.587 0.345 RESID 54 (A): CA 49.133 49.133 51.048 -1.915 RESID 54 (A): CB 23.398 23.398 21.990 1.408 RESID 55 (S): HA 4.766 4.766 4.718 0.048 RESID 55 (S): CB 63.541 63.541 63.072 0.469 RESID 56 (I): HA 4.992 4.992 4.366 0.626 RESID 56 (I): CA 60.191 60.191 60.681 -0.490 RESID 56 (I): CB 40.511 40.511 38.920 1.591 RESID 57 (K): HA 4.754 4.754 4.765 -0.011 RESID 57 (K): CA 54.655 54.655 54.175 0.480 RESID 57 (K): CB 36.326 36.326 36.565 -0.239 RESID 57 (K): H 8.732 8.732 8.739 -0.007 RESID 58 (I): HA 4.711 4.711 4.345 0.366 RESID 58 (I): CA 60.597 60.597 59.166 1.431 RESID 58 (I): CB 37.464 37.464 36.224 1.240 RESID 59 (A): HA 4.508 4.508 4.720 -0.212 RESID 59 (A): CA 51.688 51.688 49.158 2.530 RESID 59 (A): CB 18.359 18.359 19.277 -0.918 RESID 62 (E): HA 4.039 4.039 4.098 -0.059 RESID 62 (E): CA 58.958 58.958 58.117 0.841 RESID 62 (E): CB 30.430 30.430 29.732 0.698 RESID 63 (T): HA 4.786 4.786 4.769 0.017 RESID 63 (T): CA 58.498 58.498 58.631 -0.133 RESID 63 (T): CB 69.943 69.943 70.113 -0.170 RESID 64 (P): HA 4.289 4.289 4.369 -0.080 RESID 64 (P): CA 64.733 64.733 63.803 0.930 RESID 64 (P): CB 31.673 31.673 31.944 -0.271 RESID 65 (D): HA 4.640 4.640 4.621 0.019 RESID 65 (D): CA 52.859 52.859 54.587 -1.728 RESID 65 (D): CB 40.460 40.460 40.723 -0.263 RESID 65 (D): H 7.985 7.985 8.091 -0.106 RESID 66 (S): CB 63.942 63.942 64.207 -0.265 RESID 66 (S): H 7.515 7.515 7.572 -0.057 RESID 67 (K): HA 4.343 4.343 4.278 0.065 RESID 67 (K): CA 57.242 57.242 56.050 1.192 RESID 67 (K): CB 32.803 32.803 32.385 0.418 RESID 68 (V): HA 5.193 5.193 4.014 1.179 RESID 68 (V): CA 58.972 58.972 59.423 -0.452 RESID 68 (V): CB 36.216 36.216 34.466 1.750 RESID 69 (R): HA 4.692 4.692 4.501 0.191 RESID 69 (R): CA 52.273 52.273 54.499 -2.226 RESID 69 (R): CB 32.761 32.761 33.748 -0.987 RESID 70 (M): HA 3.798 3.798 5.493 -1.695 RESID 70 (M): CA 55.444 55.444 54.508 0.936 RESID 70 (M): CB 36.034 36.034 35.599 0.435 RESID 71 (V): HA 4.312 4.312 4.483 -0.171 RESID 71 (V): CA 60.897 60.897 61.572 -0.675 RESID 72 (V): HA 4.662 4.662 4.978 -0.316 RESID 72 (V): CA 61.766 61.766 59.504 2.262 RESID 72 (V): CB 31.464 31.464 33.688 -2.224 RESID 73 (I): HA 4.933 4.933 5.596 -0.663 RESID 73 (I): CA 60.790 60.790 58.335 2.455 RESID 73 (I): CB 40.101 40.101 41.805 -1.704 RESID 73 (I): H 8.981 8.981 8.319 0.662 RESID 74 (T): HA 5.630 5.630 5.491 0.139 RESID 74 (T): CA 60.813 60.813 61.208 -0.395 RESID 74 (T): CB 70.966 70.966 70.194 0.772 RESID 74 (T): H 9.227 9.227 8.680 0.547 RESID 75 (G): CA 45.032 45.032 44.168 0.864 RESID 76 (P): HA 5.169 5.169 5.032 0.137 RESID 76 (P): CA 62.448 62.448 61.217 1.231 RESID 76 (P): CB 30.567 30.567 30.841 -0.274 RESID 77 (P): HA 3.960 3.960 4.027 -0.067 RESID 77 (P): CA 67.086 67.086 66.388 0.698 RESID 78 (E): HA 4.135 4.135 4.050 0.085 RESID 78 (E): CA 59.899 59.899 59.357 0.542 RESID 78 (E): CB 29.030 29.030 28.645 0.385 RESID 78 (E): H 9.555 9.555 8.876 0.679 RESID 79 (A): HA 4.369 4.369 3.983 0.386 RESID 79 (A): CA 54.273 54.273 54.813 -0.540 RESID 79 (A): CB 20.129 20.129 18.505 1.624 RESID 79 (A): H 7.018 7.018 7.956 -0.938 RESID 80 (Q): HA 3.782 3.782 4.101 -0.319 RESID 80 (Q): CA 58.141 58.141 58.459 -0.318 RESID 81 (F): HA 4.104 4.104 4.243 -0.139 RESID 81 (F): CA 61.409 61.409 61.773 -0.364 RESID 81 (F): CB 39.530 39.530 39.226 0.304 RESID 81 (F): H 8.005 8.005 8.112 -0.107 RESID 82 (K): HA 3.997 3.997 3.905 0.092 RESID 82 (K): CA 60.011 60.011 58.841 1.170 RESID 83 (A): HA 3.937 3.937 4.150 -0.213 RESID 83 (A): CA 55.239 55.239 55.180 0.059 RESID 83 (A): CB 19.027 19.027 18.020 1.007 RESID 85 (G): CA 47.426 47.426 46.456 0.970 RESID 86 (R): HA 4.155 4.155 4.221 -0.066 RESID 86 (R): CA 57.053 57.053 56.847 0.206 RESID 86 (R): CB 30.173 30.173 29.505 0.668 RESID 87 (I): HA 3.484 3.484 3.797 -0.313 RESID 87 (I): CA 65.702 65.702 63.833 1.869 RESID 87 (I): CB 37.382 37.382 37.670 -0.288 RESID 87 (I): H 7.681 7.681 7.772 -0.091 RESID 88 (Y): HA 3.798 3.798 4.263 -0.465 RESID 88 (Y): CA 62.987 62.987 61.514 1.472 RESID 88 (Y): CB 38.104 38.104 37.474 0.630 RESID 88 (Y): H 8.021 8.021 8.306 -0.285 RESID 89 (G): H 8.005 8.005 7.911 0.094 RESID 90 (K): HA 4.177 4.177 4.226 -0.049 RESID 90 (K): CA 57.418 57.418 57.705 -0.287 RESID 90 (K): CB 31.390 31.390 31.875 -0.485 RESID 91 (L): HA 4.138 4.138 4.397 -0.259 RESID 91 (L): CA 57.805 57.805 57.840 -0.035 RESID 91 (L): CB 40.733 40.733 41.333 -0.600 RESID 91 (L): H 7.545 7.545 7.569 -0.024 RESID 92 (K): HA 4.316 4.316 4.093 0.223 RESID 92 (K): CA 58.765 58.765 59.436 -0.671 RESID 92 (K): CB 32.134 32.134 32.325 -0.191 RESID 93 (E): HA 4.085 4.085 4.141 -0.056 RESID 93 (E): CB 29.938 29.938 29.717 0.221 RESID 94 (E): HA 4.259 4.259 4.215 0.044 RESID 94 (E): CA 55.394 55.394 55.453 -0.058 RESID 94 (E): CB 29.535 29.535 29.677 -0.142 RESID 95 (N): HA 4.508 4.508 3.887 0.621 RESID 95 (N): CA 55.499 55.499 54.174 1.325 RESID 95 (N): CB 37.054 37.054 36.345 0.709 RESID 96 (F): HA 4.157 4.157 4.199 -0.042 RESID 96 (F): CA 61.630 61.630 61.078 0.552 RESID 96 (F): CB 38.473 38.473 38.929 -0.456 RESID 97 (F): HA 4.551 4.551 4.670 -0.119 RESID 97 (F): CA 57.092 57.092 58.028 -0.936 RESID 97 (F): CB 41.072 41.072 39.365 1.707 RESID 98 (G): CA 44.746 44.746 44.161 0.585 RESID 98 (G): H 8.539 8.539 7.046 1.493 RESID 99 (P): HA 4.378 4.378 4.380 -0.002 RESID 99 (P): CA 64.940 64.940 64.243 0.697 RESID 99 (P): CB 31.991 31.991 32.130 -0.139 RESID 100 (K): HA 4.359 4.359 4.436 -0.077 RESID 100 (K): CA 55.906 55.906 55.410 0.496 RESID 100 (K): CB 31.991 31.991 32.149 -0.158 RESID 100 (K): H 8.622 8.622 8.180 0.442 RESID 101 (E): HA 4.388 4.388 4.515 -0.127 RESID 101 (E): CA 55.906 55.906 55.527 0.379 RESID 101 (E): CB 32.523 32.523 31.311 1.212 RESID 101 (E): H 7.569 7.569 7.632 -0.063 RESID 102 (E): HA 4.296 4.296 4.256 0.040 RESID 102 (E): CA 55.375 55.375 56.398 -1.023 RESID 102 (E): CB 30.397 30.397 30.411 -0.014 RESID 102 (E): H 8.440 8.440 8.642 -0.202 RESID 103 (V): HA 2.768 2.768 2.415 0.353 RESID 103 (V): CA 63.346 63.346 63.035 0.312 RESID 103 (V): CB 31.991 31.991 32.010 -0.018 RESID 103 (V): H 8.552 8.552 8.391 0.161 RESID 104 (K): HA 4.614 4.614 4.845 -0.231 RESID 104 (K): CA 55.375 55.375 54.402 0.973 RESID 104 (K): CB 35.180 35.180 31.822 3.358 RESID 104 (K): H 6.924 6.924 7.415 -0.491 RESID 105 (L): HA 4.911 4.911 4.751 0.160 RESID 105 (L): CA 52.717 52.717 53.014 -0.297 RESID 105 (L): CB 45.277 45.277 45.151 0.126 RESID 106 (E): HA 4.908 4.908 4.639 0.269 RESID 106 (E): CA 57.055 57.055 57.531 -0.476 RESID 106 (E): CB 32.070 32.070 29.823 2.247 RESID 106 (E): H 8.982 8.982 8.936 0.046 RESID 107 (T): HA 5.524 5.524 4.796 0.728 RESID 107 (T): CA 61.220 61.220 61.618 -0.398 RESID 107 (T): CB 71.849 71.849 71.130 0.719 RESID 107 (T): H 9.357 9.357 9.163 0.194 RESID 108 (H): HA 6.061 6.061 5.546 0.515 RESID 108 (H): CA 53.249 53.249 54.355 -1.106 RESID 108 (H): CB 35.180 35.180 32.516 2.664 RESID 109 (I): HA 4.640 4.640 4.726 -0.086 RESID 109 (I): CA 59.095 59.095 59.089 0.006 RESID 109 (I): CB 41.026 41.026 40.596 0.430 RESID 109 (I): H 8.818 8.818 8.020 0.798 RESID 110 (R): HA 5.234 5.234 4.385 0.849 RESID 110 (R): CA 54.843 54.843 56.408 -1.565 RESID 110 (R): CB 31.991 31.991 30.911 1.080 RESID 110 (R): H 8.568 8.568 8.762 -0.194 RESID 111 (V): HA 4.874 4.874 4.626 0.248 RESID 111 (V): CA 56.969 56.969 58.334 -1.365 RESID 111 (V): CB 33.585 33.585 36.444 -2.859 RESID 111 (V): H 8.935 8.935 8.692 0.243 RESID 112 (P): HA 4.499 4.499 4.428 0.071 RESID 112 (P): CA 63.346 63.346 63.007 0.339 RESID 112 (P): CB 31.991 31.991 31.817 0.174 RESID 113 (A): HA 3.910 3.910 4.022 -0.112 RESID 113 (A): CA 55.906 55.906 55.493 0.413 RESID 113 (A): CB 18.174 18.174 18.657 -0.483 RESID 113 (A): H 9.220 9.220 8.916 0.304 RESID 114 (S): HA 4.210 4.210 4.260 -0.050 RESID 114 (S): CA 60.157 60.157 60.812 -0.655 RESID 115 (A): HA 4.485 4.485 4.208 0.277 RESID 115 (A): CA 52.186 52.186 53.247 -1.061 RESID 115 (A): CB 20.299 20.299 18.171 2.128 RESID 115 (A): H 7.752 7.752 7.710 0.042 RESID 116 (A): HA 3.587 3.587 4.058 -0.471 RESID 116 (A): CA 55.375 55.375 55.321 0.054 RESID 116 (A): CB 18.174 18.174 18.272 -0.098 RESID 116 (A): H 7.429 7.429 7.872 -0.443 RESID 117 (G): CA 46.340 46.340 46.752 -0.412 RESID 118 (R): HA 4.177 4.177 4.101 0.076 RESID 118 (R): CB 30.397 30.397 30.353 0.044 RESID 119 (V): HA 3.652 3.652 3.703 -0.051 RESID 119 (V): CA 64.940 64.940 65.253 -0.313 RESID 119 (V): CB 31.991 31.991 31.950 0.041 RESID 120 (I): HA 3.827 3.827 3.823 0.004 RESID 120 (I): CB 39.431 39.431 38.301 1.130 RESID 121 (G): CA 43.062 43.062 44.816 -1.754 RESID 121 (G): H 7.924 7.924 7.851 0.073 RESID 125 (K): HA 4.147 4.147 4.026 0.121 RESID 127 (V): HA 3.919 3.919 3.632 0.287 RESID 128 (N): HA 4.488 4.488 4.361 0.127 RESID 128 (N): CA 55.375 55.375 56.682 -1.307 RESID 128 (N): CB 38.368 38.368 38.156 0.212 RESID 128 (N): H 8.050 8.050 7.830 0.220 RESID 129 (E): H 8.138 8.138 7.473 0.665 RESID 130 (L): HA 4.060 4.060 3.848 0.212 RESID 130 (L): CB 42.088 42.088 41.658 0.430 RESID 131 (Q): HA 4.294 4.294 4.016 0.278 RESID 131 (Q): CA 59.095 59.095 58.696 0.399 RESID 131 (Q): CB 29.281 29.281 28.525 0.756 RESID 133 (L): HA 4.271 4.271 4.424 -0.153 RESID 133 (L): CB 43.151 43.151 42.554 0.597 RESID 134 (T): HA 4.324 4.324 4.158 0.166 RESID 134 (T): CA 61.752 61.752 63.723 -1.971 RESID 134 (T): CB 70.047 70.047 69.698 0.349 RESID 135 (A): HA 4.107 4.107 4.011 0.096 RESID 135 (A): CA 53.780 53.780 53.050 0.730 RESID 135 (A): CB 18.174 18.174 16.657 1.517 RESID 135 (A): H 8.013 8.013 7.720 0.293 RESID 136 (A): HA 4.539 4.539 4.555 -0.016 RESID 136 (A): CA 51.123 51.123 50.541 0.582 RESID 136 (A): CB 19.768 19.768 21.285 -1.518 RESID 136 (A): H 8.011 8.011 7.371 0.640 RESID 137 (E): HA 4.431 4.431 4.572 -0.141 RESID 137 (E): CB 36.243 36.243 30.660 5.583 RESID 137 (E): H 8.439 8.439 8.190 0.249 RESID 138 (V): HA 4.882 4.882 4.229 0.653 RESID 138 (V): CA 61.220 61.220 61.378 -0.158 RESID 138 (V): CB 33.585 33.585 32.702 0.883 RESID 138 (V): H 8.280 8.280 8.541 -0.261 RESID 139 (V): HA 4.221 4.221 4.447 -0.226 RESID 139 (V): CA 60.689 60.689 60.784 -0.095 RESID 139 (V): CB 36.243 36.243 35.333 0.910 RESID 139 (V): H 9.055 9.055 8.438 0.617 RESID 140 (V): HA 4.622 4.622 4.593 0.029 RESID 140 (V): CA 58.563 58.563 57.513 1.050 RESID 140 (V): CB 31.991 31.991 34.519 -2.528 RESID 141 (P): HA 4.229 4.229 4.766 -0.537 RESID 141 (P): CA 63.346 63.346 62.072 1.274 RESID 141 (P): CB 31.460 31.460 32.934 -1.474 RESID 142 (R): HA 4.234 4.234 4.088 0.146 RESID 142 (R): CA 56.437 56.437 57.831 -1.394 RESID 142 (R): CB 30.928 30.928 30.012 0.915 RESID 142 (R): H 8.499 8.499 8.713 -0.214 RESID 143 (D): HA 4.410 4.410 4.595 -0.185 RESID 143 (D): CA 54.312 54.312 53.730 0.582 RESID 143 (D): CB 39.431 39.431 40.229 -0.798 RESID 143 (D): H 8.691 8.691 8.284 0.407 RESID 144 (Q): HA 4.365 4.365 4.115 0.250 RESID 144 (Q): CA 55.056 55.056 57.952 -2.896 RESID 144 (Q): CB 31.069 31.069 29.365 1.704 RESID 144 (Q): H 7.898 7.898 7.767 0.131 RESID 145 (T): HA 4.619 4.619 4.627 -0.008 RESID 145 (T): CA 59.626 59.626 58.888 0.738 RESID 145 (T): CB 70.255 70.255 70.850 -0.595 RESID 145 (T): H 8.695 8.695 7.758 0.937 RESID 146 (P): HA 4.340 4.340 4.538 -0.198 RESID 146 (P): CA 62.815 62.815 62.254 0.561 RESID 147 (D): HA 4.549 4.549 4.551 -0.002 RESID 147 (D): CA 52.717 52.717 55.083 -2.366 RESID 147 (D): CB 41.026 41.026 40.573 0.453 RESID 147 (D): H 8.506 8.506 8.522 -0.016 RESID 148 (E): HA 4.170 4.170 4.148 0.022 RESID 148 (E): CA 58.563 58.563 58.432 0.131 RESID 148 (E): CB 28.271 28.271 29.981 -1.710 RESID 148 (E): H 9.159 9.159 8.401 0.758 RESID 149 (N): HA 4.936 4.936 4.807 0.129 RESID 149 (N): CA 52.717 52.717 52.681 0.036 RESID 149 (N): CB 39.431 39.431 38.699 0.732 RESID 149 (N): H 8.364 8.364 7.736 0.628 RESID 150 (E): HA 3.771 3.771 3.844 -0.073 RESID 150 (E): CA 57.500 57.500 57.715 -0.215 RESID 150 (E): CB 27.850 27.850 27.200 0.650 RESID 150 (E): H 8.542 8.542 8.512 0.030 RESID 151 (Q): HA 5.021 5.021 4.714 0.307 RESID 151 (Q): CA 54.843 54.843 54.912 -0.069 RESID 151 (Q): CB 31.069 31.069 32.794 -1.725 RESID 151 (Q): H 8.441 8.441 7.767 0.674 RESID 152 (V): HA 4.582 4.582 4.881 -0.299 RESID 152 (V): CA 58.563 58.563 58.112 0.451 RESID 152 (V): CB 34.117 34.117 35.455 -1.338 RESID 152 (V): H 8.999 8.999 9.199 -0.200 RESID 153 (I): HA 4.628 4.628 4.544 0.084 RESID 153 (I): CA 61.220 61.220 60.162 1.058 RESID 153 (I): CB 40.494 40.494 41.080 -0.586 RESID 153 (I): H 8.972 8.972 8.136 0.836 RESID 154 (V): HA 4.234 4.234 4.324 -0.090 RESID 154 (V): CA 61.752 61.752 61.379 0.373 RESID 154 (V): CB 33.585 33.585 32.832 0.753 RESID 154 (V): H 8.557 8.557 8.811 -0.254 RESID 155 (K): HA 5.154 5.154 4.520 0.634 RESID 155 (K): CA 54.843 54.843 54.804 0.039 RESID 155 (K): CB 34.648 34.648 32.945 1.703 RESID 155 (K): H 8.951 8.951 8.870 0.081 RESID 156 (I): HA 5.035 5.035 5.157 -0.122 RESID 156 (I): CA 60.157 60.157 60.269 -0.112 RESID 156 (I): CB 41.557 41.557 39.262 2.295 RESID 156 (I): H 9.538 9.538 8.997 0.541 RESID 157 (I): HA 5.101 5.101 4.433 0.668 RESID 157 (I): CA 60.689 60.689 60.305 0.384 RESID 157 (I): CB 40.494 40.494 39.491 1.003 RESID 157 (I): H 9.468 9.468 8.348 1.120 RESID 158 (G): CA 45.809 45.809 45.134 0.675 RESID 158 (G): H 8.236 8.236 8.248 -0.012 RESID 159 (H): HA 5.545 5.545 5.477 0.068 RESID 159 (H): CA 55.375 55.375 52.721 2.655 RESID 159 (H): CB 31.460 31.460 32.288 -0.828 RESID 159 (H): H 7.986 7.986 7.821 0.165 RESID 160 (F): HA 3.186 3.186 3.716 -0.530 RESID 160 (F): CA 62.283 62.283 60.354 1.929 RESID 160 (F): CB 38.368 38.368 37.065 1.303 RESID 161 (Y): HA 3.440 3.440 4.058 -0.618 RESID 161 (Y): CA 62.283 62.283 61.166 1.117 RESID 161 (Y): CB 37.837 37.837 36.818 1.019 RESID 162 (A): HA 4.052 4.052 4.101 -0.049 RESID 162 (A): CA 54.843 54.843 54.198 0.645 RESID 162 (A): CB 18.705 18.705 18.136 0.569 RESID 162 (A): H 7.458 7.458 8.267 -0.809 RESID 163 (S): HA 3.832 3.832 3.975 -0.143 RESID 163 (S): CA 60.050 60.050 62.667 -2.617 RESID 163 (S): CB 63.346 63.346 63.086 0.260 RESID 163 (S): H 8.403 8.403 8.634 -0.231 RESID 164 (Q): HA 3.610 3.610 4.309 -0.699 RESID 164 (Q): CA 58.563 58.563 58.722 -0.159 RESID 164 (Q): CB 6.594 6.594 28.742 -22.148 RESID 165 (M): HA 4.048 4.048 4.227 -0.179 RESID 165 (M): CA 58.563 58.563 57.448 1.115 RESID 165 (M): CB 31.991 31.991 31.666 0.324 RESID 166 (A): HA 3.918 3.918 4.012 -0.094 RESID 166 (A): CB 18.076 18.076 18.262 -0.186 RESID 166 (A): H 8.208 8.208 8.141 0.067 RESID 167 (Q): HA 3.628 3.628 3.917 -0.289 RESID 167 (Q): CA 60.157 60.157 59.750 0.407 RESID 167 (Q): H 8.393 8.393 8.485 -0.092 RESID 168 (R): HA 3.890 3.890 4.045 -0.155 RESID 168 (R): CA 53.036 53.036 59.015 -5.979 RESID 168 (R): CB 29.865 29.865 29.853 0.012 RESID 168 (R): H 8.220 8.220 8.263 -0.043 RESID 169 (K): HA 4.133 4.133 4.166 -0.033 RESID 169 (K): CA 58.563 58.563 58.597 -0.035 RESID 169 (K): CB 31.991 31.991 32.154 -0.163 RESID 169 (K): H 8.042 8.042 7.379 0.663 RESID 170 (I): HA 3.530 3.530 3.782 -0.252 RESID 170 (I): CA 65.472 65.472 64.390 1.082 RESID 170 (I): CB 36.774 36.774 37.864 -1.090 RESID 170 (I): H 8.190 8.190 8.428 -0.238 RESID 171 (R): HA 3.867 3.867 4.051 -0.184 RESID 171 (R): CA 60.051 60.051 58.075 1.976 RESID 171 (R): CB 29.334 29.334 29.418 -0.083 RESID 171 (R): H 7.984 7.984 7.814 0.170 RESID 172 (D): HA 4.429 4.429 4.520 -0.091 RESID 172 (D): CA 57.500 57.500 56.865 0.635 RESID 172 (D): CB 40.494 40.494 41.077 -0.583 RESID 172 (D): H 7.993 7.993 7.576 0.417 RESID 173 (I): HA 3.650 3.650 3.873 -0.223 RESID 173 (I): CA 65.472 65.472 64.196 1.276 RESID 173 (I): CB 38.368 38.368 37.670 0.698 RESID 174 (L): HA 3.895 3.895 3.948 -0.053 RESID 174 (L): CA 57.500 57.500 57.416 0.084 RESID 174 (L): CB 41.026 41.026 40.526 0.500 RESID 174 (L): H 8.270 8.270 7.611 0.659 RESID 175 (A): HA 4.144 4.144 3.848 0.296 RESID 175 (A): CA 54.056 54.056 55.611 -1.555 RESID 175 (A): CB 18.705 18.705 18.018 0.687 RESID 175 (A): H 7.960 7.960 7.961 -0.001 RESID 176 (Q): HA 4.093 4.093 4.235 -0.142 RESID 176 (Q): CA 58.054 58.054 58.731 -0.677 RESID 176 (Q): CB 29.070 29.070 28.314 0.756 RESID 176 (Q): H 7.696 7.696 7.608 0.088 RESID 177 (V): HA 3.825 3.825 3.594 0.231 RESID 177 (V): CA 64.051 64.051 66.337 -2.286 RESID 177 (V): CB 32.068 32.068 31.452 0.616 RESID 177 (V): H 7.850 7.850 7.688 0.162 RESID 179 (Q): H 7.862 7.862 8.083 -0.221 N HA C CA CB H RESID 23 (E): ----- 0.190 ----- -1.071 1.521 -0.739 RESID 24 (T): ----- -0.191 ----- 1.109 0.326 ----- RESID 25 (V): ----- -0.304 ----- 0.875 0.190 ----- RESID 26 (H): ----- 0.093 ----- -1.847 ----- ----- RESID 27 (V): ----- 0.504 ----- -1.466 2.173 0.310 RESID 28 (F): ----- 0.363 ----- 0.654 -1.371 ----- RESID 29 (I): ----- 0.174 ----- 0.377 -1.628 ----- RESID 30 (P): ----- 0.269 ----- 0.128 -0.016 ----- RESID 31 (A): ----- -0.286 ----- 0.678 -0.587 ----- RESID 32 (Q): ----- 0.067 ----- -0.516 -0.547 ----- RESID 33 (A): ----- -0.629 ----- -1.280 -1.192 ----- RESID 34 (V): ----- -0.663 ----- 1.902 -0.241 ----- RESID 35 (G): ----- ----- ----- -0.315 ----- ----- RESID 36 (A): ----- -1.366 ----- -0.647 -0.100 ----- RESID 37 (I): ----- -0.308 ----- -2.229 -1.331 ----- RESID 38 (I): ----- 0.195 ----- -0.423 0.333 ----- RESID 39 (G): ----- ----- ----- 2.728 ----- ----- RESID 40 (K): ----- 0.842 ----- -0.404 ----- ----- RESID 41 (K): ----- ----- ----- ----- -0.888 ----- RESID 44 (H): ----- -0.229 ----- ----- -2.842 ----- RESID 45 (I): ----- -0.019 ----- 1.189 -0.236 ----- RESID 46 (K): ----- -0.040 ----- 0.954 0.501 ----- RESID 47 (Q): ----- -0.046 ----- ----- ----- ----- RESID 48 (L): ----- -0.168 ----- 0.236 0.520 ----- RESID 49 (S): ----- -0.022 ----- 0.426 ----- ----- RESID 50 (R): ----- 0.063 ----- -0.684 -0.127 ----- RESID 51 (F): ----- 0.151 ----- -0.889 0.520 ----- RESID 52 (A): ----- -0.129 ----- 0.845 -0.077 0.261 RESID 53 (S): ----- ----- ----- ----- 1.235 ----- RESID 54 (A): ----- 0.345 ----- -1.915 1.408 ----- RESID 55 (S): ----- 0.048 ----- ----- 0.469 ----- RESID 56 (I): ----- 0.626 ----- -0.490 1.591 ----- RESID 57 (K): ----- -0.011 ----- 0.480 -0.239 -0.007 RESID 58 (I): ----- 0.366 ----- 1.431 1.240 ----- RESID 59 (A): ----- -0.212 ----- 2.530 -0.918 ----- RESID 62 (E): ----- -0.059 ----- 0.841 0.698 ----- RESID 63 (T): ----- 0.017 ----- -0.133 -0.170 ----- RESID 64 (P): ----- -0.080 ----- 0.930 -0.271 ----- RESID 65 (D): ----- 0.019 ----- -1.728 -0.263 -0.106 RESID 66 (S): ----- ----- ----- ----- -0.265 -0.057 RESID 67 (K): ----- 0.065 ----- 1.192 0.418 ----- RESID 68 (V): ----- 1.179 ----- -0.452 1.750 ----- RESID 69 (R): ----- 0.191 ----- -2.226 -0.987 ----- RESID 70 (M): ----- -1.695 ----- 0.936 0.435 ----- RESID 71 (V): ----- -0.171 ----- -0.675 ----- ----- RESID 72 (V): ----- -0.316 ----- 2.262 -2.224 ----- RESID 73 (I): ----- -0.663 ----- 2.455 -1.704 0.662 RESID 74 (T): ----- 0.139 ----- -0.395 0.772 0.547 RESID 75 (G): ----- ----- ----- 0.864 ----- ----- RESID 76 (P): ----- 0.137 ----- 1.231 -0.274 ----- RESID 77 (P): ----- -0.067 ----- 0.698 ----- ----- RESID 78 (E): ----- 0.085 ----- 0.542 0.385 0.679 RESID 79 (A): ----- 0.386 ----- -0.540 1.624 -0.938 RESID 80 (Q): ----- -0.319 ----- -0.318 ----- ----- RESID 81 (F): ----- -0.139 ----- -0.364 0.304 -0.107 RESID 82 (K): ----- 0.092 ----- 1.170 ----- ----- RESID 83 (A): ----- -0.213 ----- 0.059 1.007 ----- RESID 85 (G): ----- ----- ----- 0.970 ----- ----- RESID 86 (R): ----- -0.066 ----- 0.206 0.668 ----- RESID 87 (I): ----- -0.313 ----- 1.869 -0.288 -0.091 RESID 88 (Y): ----- -0.465 ----- 1.472 0.630 -0.285 RESID 89 (G): ----- ----- ----- ----- ----- 0.094 RESID 90 (K): ----- -0.049 ----- -0.287 -0.485 ----- RESID 91 (L): ----- -0.259 ----- -0.035 -0.600 -0.024 RESID 92 (K): ----- 0.223 ----- -0.671 -0.191 ----- RESID 93 (E): ----- -0.056 ----- ----- 0.221 ----- RESID 94 (E): ----- 0.044 ----- -0.058 -0.142 ----- RESID 95 (N): ----- 0.621 ----- 1.325 0.709 ----- RESID 96 (F): ----- -0.042 ----- 0.552 -0.456 ----- RESID 97 (F): ----- -0.119 ----- -0.936 1.707 ----- RESID 98 (G): ----- ----- ----- 0.585 ----- 1.493 RESID 99 (P): ----- -0.002 ----- 0.697 -0.139 ----- RESID 100 (K): ----- -0.077 ----- 0.496 -0.158 0.442 RESID 101 (E): ----- -0.127 ----- 0.379 1.212 -0.063 RESID 102 (E): ----- 0.040 ----- -1.023 -0.014 -0.202 RESID 103 (V): ----- 0.353 ----- 0.312 -0.018 0.161 RESID 104 (K): ----- -0.231 ----- 0.973 3.358 -0.491 RESID 105 (L): ----- 0.160 ----- -0.297 0.126 ----- RESID 106 (E): ----- 0.269 ----- -0.476 2.247 0.046 RESID 107 (T): ----- 0.728 ----- -0.398 0.719 0.194 RESID 108 (H): ----- 0.515 ----- -1.106 2.664 ----- RESID 109 (I): ----- -0.086 ----- 0.006 0.430 0.798 RESID 110 (R): ----- 0.849 ----- -1.565 1.080 -0.194 RESID 111 (V): ----- 0.248 ----- -1.365 -2.859 0.243 RESID 112 (P): ----- 0.071 ----- 0.339 0.174 ----- RESID 113 (A): ----- -0.112 ----- 0.413 -0.483 0.304 RESID 114 (S): ----- -0.050 ----- -0.655 ----- ----- RESID 115 (A): ----- 0.277 ----- -1.061 2.128 0.042 RESID 116 (A): ----- -0.471 ----- 0.054 -0.098 -0.443 RESID 117 (G): ----- ----- ----- -0.412 ----- ----- RESID 118 (R): ----- 0.076 ----- ----- 0.044 ----- RESID 119 (V): ----- -0.051 ----- -0.313 0.041 ----- RESID 120 (I): ----- 0.004 ----- ----- 1.130 ----- RESID 121 (G): ----- ----- ----- -1.754 ----- 0.073 RESID 125 (K): ----- 0.121 ----- ----- ----- ----- RESID 127 (V): ----- 0.287 ----- ----- ----- ----- RESID 128 (N): ----- 0.127 ----- -1.307 0.212 0.220 RESID 129 (E): ----- ----- ----- ----- ----- 0.665 RESID 130 (L): ----- 0.212 ----- ----- 0.430 ----- RESID 131 (Q): ----- 0.278 ----- 0.399 0.756 ----- RESID 133 (L): ----- -0.153 ----- ----- 0.597 ----- RESID 134 (T): ----- 0.166 ----- -1.971 0.349 ----- RESID 135 (A): ----- 0.096 ----- 0.730 1.517 0.293 RESID 136 (A): ----- -0.016 ----- 0.582 -1.518 0.640 RESID 137 (E): ----- -0.141 ----- ----- 5.583 0.249 RESID 138 (V): ----- 0.653 ----- -0.158 0.883 -0.261 RESID 139 (V): ----- -0.226 ----- -0.095 0.910 0.617 RESID 140 (V): ----- 0.029 ----- 1.050 -2.528 ----- RESID 141 (P): ----- -0.537 ----- 1.274 -1.474 ----- RESID 142 (R): ----- 0.146 ----- -1.394 0.915 -0.214 RESID 143 (D): ----- -0.185 ----- 0.582 -0.798 0.407 RESID 144 (Q): ----- 0.250 ----- -2.896 1.704 0.131 RESID 145 (T): ----- -0.008 ----- 0.738 -0.595 0.937 RESID 146 (P): ----- -0.198 ----- 0.561 ----- ----- RESID 147 (D): ----- -0.002 ----- -2.366 0.453 -0.016 RESID 148 (E): ----- 0.022 ----- 0.131 -1.710 0.758 RESID 149 (N): ----- 0.129 ----- 0.036 0.732 0.628 RESID 150 (E): ----- -0.073 ----- -0.215 0.650 0.030 RESID 151 (Q): ----- 0.307 ----- -0.069 -1.725 0.674 RESID 152 (V): ----- -0.299 ----- 0.451 -1.338 -0.200 RESID 153 (I): ----- 0.084 ----- 1.058 -0.586 0.836 RESID 154 (V): ----- -0.090 ----- 0.373 0.753 -0.254 RESID 155 (K): ----- 0.634 ----- 0.039 1.703 0.081 RESID 156 (I): ----- -0.122 ----- -0.112 2.295 0.541 RESID 157 (I): ----- 0.668 ----- 0.384 1.003 1.120 RESID 158 (G): ----- ----- ----- 0.675 ----- -0.012 RESID 159 (H): ----- 0.068 ----- 2.655 -0.828 0.165 RESID 160 (F): ----- -0.530 ----- 1.929 1.303 ----- RESID 161 (Y): ----- -0.618 ----- 1.117 1.019 ----- RESID 162 (A): ----- -0.049 ----- 0.645 0.569 -0.809 RESID 163 (S): ----- -0.143 ----- -2.617 0.260 -0.231 RESID 164 (Q): ----- -0.699 ----- -0.159 -22.148 ----- RESID 165 (M): ----- -0.179 ----- 1.115 0.324 ----- RESID 166 (A): ----- -0.094 ----- ----- -0.186 0.067 RESID 167 (Q): ----- -0.289 ----- 0.407 ----- -0.092 RESID 168 (R): ----- -0.155 ----- -5.979 0.012 -0.043 RESID 169 (K): ----- -0.033 ----- -0.035 -0.163 0.663 RESID 170 (I): ----- -0.252 ----- 1.082 -1.090 -0.238 RESID 171 (R): ----- -0.184 ----- 1.976 -0.083 0.170 RESID 172 (D): ----- -0.091 ----- 0.635 -0.583 0.417 RESID 173 (I): ----- -0.223 ----- 1.276 0.698 ----- RESID 174 (L): ----- -0.053 ----- 0.084 0.500 0.659 RESID 175 (A): ----- 0.296 ----- -1.555 0.687 -0.001 RESID 176 (Q): ----- -0.142 ----- -0.677 0.756 0.088 RESID 177 (V): ----- 0.231 ----- -2.286 0.616 0.162 RESID 179 (Q): ----- ----- ----- ----- ----- -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 152 Average Difference: -0.014 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 128 Average Difference: -0.039 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 2.338 ppm Count: 122 Average Difference: -0.042 +/- 2.348 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 69 Average Difference: -0.169 +/- 0.442 ppm